Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.39 L 0.29 G 0.08 D 0.06 F 0.05 C 0.03 Y 0.02 K 0.02 C Shift Assignments>> CA :: 43.476 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.760 HA3 :: 3.791 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.3 L 0.23 K 0.12 F 0.09 N 0.08 Y 0.07 C 0.05 R 0.01 C Shift Assignments>> C :: 176.081 CA :: 54.439 CB :: 41.289 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>> HA :: 4.624 HB2 :: 2.700 HB3 :: 2.559 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) 1.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.23 K 0.14 F 0.11 Y 0.09 N 0.06 C 0.06 R 0.02 C Shift Assignments>> C :: 177.612 CA :: 55.110 CB :: 41.253 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 :: 8.456 HA :: 4.521 HB2 :: 2.697 HB3 :: 2.556 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 :: 121.842 Ave N Shift Values>> N :: 120.65(3.86) 1.I4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 177.522 CA :: 63.461 CB :: 37.685 CG1 :: 26.629 CG2 :: 17.018 CD1 :: 13.248 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 :: 8.133 HA :: 3.856 HB :: 1.618 HG12 :: 0.887 HG13 :: 0.824 HG21 :: 0.558 HG22 :: 0.558 HG23 :: 0.558 HD11 :: 0.644 HD12 :: 0.644 HD13 :: 0.644 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 :: 120.255 Ave N Shift Values>> N :: 121.46(4.28) 1.Y5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 HN Overlap>> 1.D65 1.D65 C Shift Assignments>> C :: 177.102 CA :: 60.534 CB :: 37.294 CD1 :: 132.365 CD2 :: 132.341 CE1 :: 118.621 CE2 :: 118.645 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 :: 7.811 HA :: 4.306 HB2 :: 2.918 HB3 :: 3.029 HD1 :: 7.008 HD2 :: 7.008 HE1 :: 6.748 HE2 :: 6.743 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 :: 121.869 Ave N Shift Values>> N :: 120.52(4.2) 1.K6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.43 R 0.09 HN Overlap>> 1.L122 1.L122 C Shift Assignments>> C :: 179.007 CA :: 59.367 CB :: 31.999 CG :: 25.471 CD :: 29.119 CE :: 41.813 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 :: 7.996 HA :: 3.917 HB2 :: 1.820 HB3 :: 1.795 HG2 :: 1.344 HG3 :: 1.483 HD2 :: 1.624 HD3 :: 1.700 HE2 :: 2.943 HE3 :: 2.926 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 :: 121.265 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 A 0.45 I 0.02 C 0.01 HN Overlap>> 1.R83 1.R83 C Shift Assignments>> C :: 179.653 CA :: 54.468 CB :: 17.762 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.849 HA :: 4.105 HB1 :: 1.350 HB2 :: 1.350 HB3 :: 1.350 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.826 Ave N Shift Values>> N :: 123.23(3.54) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.43 C 0.02 I 0.01 C Shift Assignments>> C :: 180.718 CA :: 54.454 CB :: 18.164 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.449 HA :: 4.126 HB1 :: 1.493 HB2 :: 1.493 HB3 :: 1.493 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.287 Ave N Shift Values>> N :: 123.23(3.54) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 178.527 CA :: 66.072 CB :: 31.588 CG1 :: 23.337 CG2 :: 21.869 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 :: 7.935 HA :: 3.508 HB :: 2.189 HG11 :: 0.935 HG12 :: 0.935 HG13 :: 0.935 HG21 :: 0.872 HG22 :: 0.872 HG23 :: 0.872 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 :: 119.340 Ave N Shift Values>> N :: 121.14(4.54) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.35 I 0.1 K 0.08 Q 0.04 M 0.02 C Shift Assignments>> C :: 177.177 CA :: 58.114 CB :: 29.340 CG :: 36.364 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 :: 7.629 HA :: 4.061 HB2 :: 2.112 HB3 :: 2.046 HG2 :: 2.428 HG3 :: 2.289 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 :: 118.538 Ave N Shift Values>> N :: 120.67(3.48) 1.Q11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.27 C 0.22 E 0.07 M 0.05 R 0.03 C Shift Assignments>> C :: 176.501 CA :: 55.300 CB :: 29.212 CG :: 33.933 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 :: 7.326 HA :: 4.271 HB2 :: 1.984 HB3 :: 2.308 HG2 :: 2.459 HG3 :: 2.411 HE21 :: 7.479 HE22 :: 6.786 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 :: 114.854 NE2 :: 112.477 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.43 C 0.28 R 0.2 G 0.04 A 0.03 C Shift Assignments>> C :: 177.972 CA :: 55.099 CB :: 42.975 CG :: 26.259 CD1 :: 27.233 CD2 :: 23.070 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 :: 7.357 HA :: 4.493 HB2 :: 1.898 HB3 :: 1.481 HG :: 2.185 HD11 :: 0.927 HD12 :: 0.927 HD13 :: 0.927 HD21 :: 0.893 HD22 :: 0.893 HD23 :: 0.893 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 :: 121.027 Ave N Shift Values>> N :: 121.86(3.9) 1.T13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.83 C 0.16 C Shift Assignments>> C :: 175.436 CA :: 60.611 CB :: 70.923 CG2 :: 21.767 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 :: 8.867 HA :: 4.384 HB :: 4.785 HG21 :: 1.334 HG22 :: 1.334 HG23 :: 1.334 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 :: 113.774 Ave N Shift Values>> N :: 115.42(4.75) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.31 I 0.19 K 0.07 Q 0.04 C Shift Assignments>> C :: 178.497 CA :: 59.666 CB :: 29.132 CG :: 36.088 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 :: 9.027 HA :: 3.935 HB2 :: 1.998 HB3 :: 2.043 HG2 :: 2.361 HG3 :: 2.258 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 :: 121.976 Ave N Shift Values>> N :: 120.67(3.48) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 I 0.35 E 0.22 K 0.03 HN Overlap>> 1.N18 1.E55 1.N18 1.E55 C Shift Assignments>> C :: 179.698 CA :: 60.218 CB :: 28.930 CG :: 36.884 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 :: 8.669 HA :: 4.008 HB2 :: 1.873 HB3 :: 2.007 HG2 :: 2.256 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 :: 117.591 Ave N Shift Values>> N :: 120.67(3.48) 1.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.21 Q 0.19 K 0.19 I 0.04 M 0.02 R 0.01 C Shift Assignments>> C :: 178.527 CA :: 58.801 CB :: 29.255 CG :: 34.841 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 :: 7.847 HA :: 3.792 HB2 :: 2.412 HB3 :: 1.709 HG2 :: 2.209 HG3 :: 2.376 HE21 :: 7.509 HE22 :: 6.774 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 :: 119.428 NE2 :: 111.485 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 K 0.14 R 0.13 C Shift Assignments>> C :: 178.587 CA :: 61.655 CB :: 32.001 CG :: 27.068 CD :: 29.337 CE :: 41.777 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 :: 8.601 HA :: 4.036 HB2 :: 2.029 HB3 :: 1.956 HG2 :: 1.542 HG3 :: 1.481 HD2 :: 1.769 HD3 :: 1.715 HE2 :: 2.952 HE3 :: 2.923 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 :: 119.378 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 Y 0.18 N 0.17 E 0.14 F 0.13 M 0.05 D 0.04 I 0.03 L 0.01 HN Overlap>> 1.E15 1.E15 1.E55 1.E55 C Shift Assignments>> C :: 178.482 CA :: 55.647 CB :: 37.560 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 :: 8.642 HA :: 4.519 HB2 :: 2.956 HB3 :: 2.772 HD21 :: 7.629 HD22 :: 7.004 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 :: 117.616 ND2 :: 111.811 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.32 I 0.22 K 0.04 Q 0.01 M 0.01 HN Overlap>> 1.K39 1.K39 C Shift Assignments>> C :: 178.722 CA :: 59.577 CB :: 29.337 CG :: 36.611 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 :: 7.908 HA :: 4.161 HB2 :: 1.826 HB3 :: 1.943 HG2 :: 2.051 HG3 :: 2.282 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 :: 123.786 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>> F 0.63 C 0.36 C Shift Assignments>> C :: 178.542 CA :: 60.720 CB :: 38.410 CD1 :: 130.748 CD2 :: 130.677 CE1 :: 131.010 CE2 :: 130.938 CZ :: 128.822 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 :: 8.225 HA :: 4.813 HB2 :: 3.419 HB3 :: 3.443 HD1 :: 7.282 HD2 :: 7.285 HE1 :: 7.195 HE2 :: 7.195 HZ :: 7.219 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 :: 117.386 Ave N Shift Values>> N :: 120.45(4.18) 1.K21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.49 R 0.34 K 0.15 C Shift Assignments>> C :: 176.816 CA :: 58.199 CB :: 31.477 CG :: 24.005 CD :: 26.688 CE :: 42.067 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 :: 8.965 HA :: 3.944 HB2 :: 2.031 HB3 :: 1.700 HG2 :: 1.115 HG3 :: 1.132 HD2 :: 0.179(S) HD3 :: 1.412 HE2 :: 2.661 HE3 :: 2.564 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 :: 122.266 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.33 I 0.03 C 0.01 C Shift Assignments>> C :: 180.703 CA :: 54.942 CB :: 17.467 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.962 HA :: 4.160 HB1 :: 1.540 HB2 :: 1.540 HB3 :: 1.540 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.954 Ave N Shift Values>> N :: 123.23(3.54) 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.51 M 0.39 C 0.04 I 0.02 V 0.01 C Shift Assignments>> C :: 178.782 CA :: 55.159 CB :: 18.928 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.007 HA :: 4.047 HB1 :: 1.866 HB2 :: 1.866 HB3 :: 1.866 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.633 Ave N Shift Values>> N :: 123.23(3.54) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.55 C 0.44 C Shift Assignments>> C :: 175.856 CA :: 61.947 CB :: 39.659 CD1 :: 130.177 CD2 :: 130.106 CE1 :: 132.151 CE2 :: 132.103 CZ :: 129.210 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 :: 8.939 HA :: 3.464 HB2 :: 3.083 HB3 :: 2.802 HD1 :: 7.119 HD2 :: 7.119 HE1 :: 6.666 HE2 :: 6.664 HZ :: 7.297 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 :: 121.761 Ave N Shift Values>> N :: 120.45(4.18) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.26 C 0.13 D 0.12 L 0.08 N 0.05 I 0.05 C Shift Assignments>> C :: 179.067 CA :: 56.837 CB :: 39.584 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 :: 8.775 HA :: 4.162 HB2 :: 2.444 HB3 :: 2.720 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 :: 117.444 Ave N Shift Values>> N :: 120.65(3.86) 1.I26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 178.332 CA :: 63.290 CB :: 37.522 CG1 :: 28.366 CG2 :: 17.694 CD1 :: 12.444 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 :: 7.172 HA :: 3.757 HB :: 2.012 HG12 :: 1.680 HG13 :: 1.294 HG21 :: 0.905 HG22 :: 0.905 HG23 :: 0.905 HD11 :: 0.816 HD12 :: 0.816 HD13 :: 0.816 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 :: 119.320 Ave N Shift Values>> N :: 121.46(4.28) 1.F27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.71 C 0.28 C Shift Assignments>> C :: 179.277 CA :: 59.945 CB :: 40.232 CD1 :: 131.105 CD2 :: 131.105 CE1 :: 131.081 CE2 :: 130.700 CZ :: 129.800 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 :: 8.180 HA :: 3.850 HB2 :: 3.109 HB3 :: 3.057 HD1 :: 7.203 HD2 :: 7.203 HE1 :: 7.250 HE2 :: 7.250 HZ :: 7.281 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 :: 125.529 Ave N Shift Values>> N :: 120.45(4.18) 1.V28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Suspicious PRTL>> C 0.83 V 0.16 C Shift Assignments>> C :: 175.886 CA :: 60.878 CB :: 31.123 CG1 :: 21.789 CG2 :: 17.543 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 :: 7.619 HA :: 4.005 HB :: 1.938 HG11 :: -0.170(S) HG12 :: -0.170(S) HG13 :: -0.170(S) HG21 :: 0.518 HG22 :: 0.518 HG23 :: 0.518 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 :: 105.074(S) Ave N Shift Values>> N :: 121.14(4.54) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.37 C Shift Assignments>> C :: 178.827 CA :: 57.431 CB :: 41.484 CG :: 26.376 CD1 :: 24.229 CD2 :: 24.707 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 :: 7.161 HA :: 4.043 HB2 :: 1.728 HB3 :: 1.529 HG :: 1.829 HD11 :: 0.852 HD12 :: 0.852 HD13 :: 0.852 HD21 :: 0.918 HD22 :: 0.918 HD23 :: 0.918 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 :: 126.526 Ave N Shift Values>> N :: 121.86(3.9) 1.G30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 174.040 CA :: 45.301 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.993 HA2 :: 3.650 HA3 :: 4.143 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.261 Ave N Shift Values>> N :: 109.67(3.87) 1.A31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 M 0.05 C 0.02 L 0.01 C Shift Assignments>> C :: 179.833 CA :: 52.156 CB :: 19.776 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.232 HA :: 4.398 HB1 :: 1.470 HB2 :: 1.470 HB3 :: 1.470 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.630 Ave N Shift Values>> N :: 123.23(3.54) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.36 I 0.13 K 0.07 Q 0.03 M 0.02 C Shift Assignments>> C :: 177.042 CA :: 59.011 CB :: 29.546 CG :: 36.267 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 :: 9.348 HA :: 4.017 HB2 :: 2.009 HB3 :: 2.040 HG2 :: 2.257 HG3 :: 2.356 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 :: 125.996 Ave N Shift Values>> N :: 120.67(3.48) 1.D33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.22 L 0.18 F 0.06 C 0.05 K 0.04 Y 0.04 C Shift Assignments>> C :: 177.522 CA :: 52.656 CB :: 40.943 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 :: 8.088 HA :: 4.665 HB2 :: 2.955 HB3 :: 2.548 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 :: 114.985 Ave N Shift Values>> N :: 120.65(3.86) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> C :: 172.645 CA :: 46.511 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.427 HA2 :: 3.827 HA3 :: 3.992 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.694 Ave N Shift Values>> N :: 109.67(3.87) 1.C35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 R 0.15 M 0.14 K 0.14 H 0.13 E 0.12 Q 0.07 V 0.03 C Shift Assignments>> C :: 172.480 CA :: 57.558 CB :: 31.561 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.348 HA :: 4.953 HB2 :: 2.518 HB3 :: 2.708 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 :: 114.434 Ave N Shift Values>> N :: 120.17(4.64) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 174.641 CA :: 63.290 CB :: 39.746 CG1 :: 28.372 CG2 :: 18.065 CD1 :: 14.117 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 :: 9.045 HA :: 3.536 HB :: 1.760 HG12 :: 1.260 HG13 :: -0.137 HG21 :: 0.744 HG22 :: 0.744 HG23 :: 0.744 HD11 :: 0.075 HD12 :: 0.075 HD13 :: 0.075 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 :: 120.247 Ave N Shift Values>> N :: 121.46(4.28) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.62 S 0.37 C Shift Assignments>> C :: 175.766 CA :: 56.725 CB :: 67.542 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.271 HA :: 5.158 HB2 :: 4.520 HB3 :: 4.242 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 :: 125.361 Ave N Shift Values>> N :: 116.28(3.52) 1.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 176.831 CA :: 66.457 CB :: 68.222 CG2 :: 22.433 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 :: 8.762 HA :: 3.700 HB :: 4.199 HG21 :: 1.253 HG22 :: 1.253 HG23 :: 1.253 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 :: 110.823 Ave N Shift Values>> N :: 115.42(4.75) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.45 R 0.07 HN Overlap>> 1.E19 1.A94 1.E19 1.A94 1.A112 1.A112 C Shift Assignments>> C :: 178.707 CA :: 59.612 CB :: 32.117 CG :: 24.512 CD :: 28.989 CE :: 41.732 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 :: 7.994 HA :: 3.999 HB2 :: 1.806 HB3 :: 1.641 HG2 :: 1.214 HG3 :: 1.232 HD2 :: 1.698 HD3 :: 1.362 HE2 :: 2.978 HE3 :: 2.914 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 :: 123.713 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.44 E 0.03 C Shift Assignments>> C :: 178.797 CA :: 61.132 CB :: 29.612 CG :: 38.558 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 :: 7.798 HA :: 4.116 HB2 :: 2.487 HB3 :: 2.444 HG2 :: 2.320 HG3 :: 2.519 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 :: 120.507 Ave N Shift Values>> N :: 120.67(3.48) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 L 0.36 R 0.14 G 0.01 C Shift Assignments>> C :: 178.332 CA :: 57.787 CB :: 42.296 CG :: 25.940 CD1 :: 27.233 CD2 :: 23.443 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 :: 8.510 HA :: 4.311 HB2 :: 1.732 HB3 :: 1.345 HG :: 1.283 HD11 :: 0.820 HD12 :: 0.820 HD13 :: 0.820 HD21 :: 0.856 HD22 :: 0.856 HD23 :: 0.856 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 :: 119.171 Ave N Shift Values>> N :: 121.86(3.9) 1.G42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.4 P 0.28 A 0.12 C 0.09 N 0.04 L 0.02 D 0.01 C Shift Assignments>> C :: 174.551 CA :: 48.133 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.456 HA2 :: 3.894 HA3 :: 3.419 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.989 Ave N Shift Values>> N :: 109.67(3.87) 1.K43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.45 R 0.05 C Shift Assignments>> C :: 179.412 CA :: 59.763 CB :: 32.132 CG :: 24.892 CD :: 29.417 CE :: 41.902 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 :: 7.072 HA :: 3.933 HB2 :: 1.959 HB3 :: 1.937 HG2 :: 1.583 HG3 :: 1.256 HD2 :: 1.709 HD3 :: 1.582 HE2 :: 2.961 HE3 :: 2.890 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 :: 119.930 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.84 C 0.15 C Shift Assignments>> C :: 177.717 CA :: 66.173 CB :: 31.580 CG1 :: 20.100 CG2 :: 23.158 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 :: 7.538 HA :: 3.638 HB :: 1.632 HG11 :: 0.455 HG12 :: 0.455 HG13 :: 0.455 HG21 :: 0.247 HG22 :: 0.247 HG23 :: 0.247 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 :: 119.936 Ave N Shift Values>> N :: 121.14(4.54) 1.M45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 M 0.31 A 0.11 C Shift Assignments>> C :: 179.728 CA :: 56.761 CB :: 32.385 CG :: 32.850 CE :: 19.731 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 :: 8.729 HA :: 4.411 HB2 :: 1.401 HB3 :: 1.849 HG2 :: 2.482 HG3 :: 2.332 HE1 :: 1.880 HE2 :: 1.880 HE3 :: 1.880 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 :: 117.960 Ave N Shift Values>> N :: 120.09(3.57) 1.R46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 R 0.24 G 0.08 K 0.05 C Shift Assignments>> C :: 181.468 CA :: 59.193 CB :: 28.861 CG :: 29.065 CD :: 43.274 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 :: 8.000 HA :: 4.638 HB2 :: 1.754 HB3 :: 1.849 HG2 :: 1.758 HG3 :: 1.336 HD2 :: 3.263 HD3 :: 3.106 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 :: 118.859 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.M47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 M 0.42 C Shift Assignments>> C :: 177.702 CA :: 59.116 CB :: 32.549 CG :: 31.596 CE :: 16.646 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 :: 7.778 HA :: 4.151 HB2 :: 2.424 HB3 :: 2.187 HG2 :: 2.754 HG3 :: 2.574 HE1 :: 1.995 HE2 :: 1.995 HE3 :: 1.995 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 :: 122.703 Ave N Shift Values>> N :: 120.09(3.57) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 C 0.26 R 0.03 A 0.01 C Shift Assignments>> C :: 177.117 CA :: 54.837 CB :: 41.744 CG :: 27.042 CD1 :: 25.494 CD2 :: 24.046 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 :: 7.481 HA :: 4.330 HB2 :: 1.960 HB3 :: 1.873 HG :: 1.864 HD11 :: 0.835 HD12 :: 0.835 HD13 :: 0.835 HD21 :: 0.765 HD22 :: 0.765 HD23 :: 0.765 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 :: 117.940 Ave N Shift Values>> N :: 121.86(3.9) 1.G49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> C :: 174.461 CA :: 45.403 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.865 HA2 :: 3.764 HA3 :: 4.177 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.523 Ave N Shift Values>> N :: 109.67(3.87) 1.Q50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.28 C 0.27 K 0.23 Q 0.16 R 0.03 HN Overlap>> 1.Q58 1.Q58 C Shift Assignments>> C :: 174.190 CA :: 53.212 CB :: 30.011 CG :: 32.135 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 :: 7.802 HA :: 4.371 HB2 :: 1.494 HB3 :: 2.247 HG2 :: 2.150 HG3 :: 2.235 HE21 :: 7.203 HE22 :: 6.819 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 :: 117.466 NE2 :: 112.329 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>> N 0.63 D 0.17 C 0.08 L 0.03 F 0.03 Y 0.02 C Shift Assignments>> CA :: 51.096 CB :: 39.118 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 :: 9.008 HA :: 5.080 HB2 :: 2.735 HB3 :: 2.455 HD21 :: 7.600 HD22 :: 6.713 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 :: 116.388 ND2 :: 112.745 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.59 C 0.4 C Shift Assignments>> C :: 177.612 CA :: 61.927 CB :: 31.980 CG :: 27.218 CD :: 49.512 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 :: 4.854 HB2 :: 1.955 HB3 :: 2.265 HG2 :: 1.650 HG3 :: 1.866 HD2 :: 3.486 HD3 :: 3.117 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.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.73 C 0.25 S 0.01 C Shift Assignments>> CA :: 59.705 CB :: 68.200 CG2 :: 22.009 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 :: 9.043 HA :: 4.602 HB :: 4.809 HG21 :: 1.338 HG22 :: 1.338 HG23 :: 1.338 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 :: 114.381 Ave N Shift Values>> N :: 115.42(4.75) 1.P54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> C :: 179.623 CA :: 65.777 CB :: 31.666 CG :: 28.164 CD :: 50.221 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 :: 4.125 HB2 :: 1.870 HB3 :: 2.400 HG2 :: 1.976 HG3 :: 2.208 HD2 :: 3.923 HD3 :: 3.894 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.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.35 E 0.11 K 0.01 HN Overlap>> 1.E15 1.N18 1.E15 1.N18 C Shift Assignments>> C :: 179.487 CA :: 60.716 CB :: 28.483 CG :: 37.459 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 :: 8.719 HA :: 3.972 HB2 :: 1.919 HB3 :: 2.103 HG2 :: 2.493 HG3 :: 2.193 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 :: 117.692 Ave N Shift Values>> N :: 120.67(3.48) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.33 I 0.12 K 0.09 Q 0.06 M 0.02 HN Overlap>> 1.A102 1.A102 C Shift Assignments>> C :: 178.902 CA :: 59.270 CB :: 29.461 CG :: 35.899 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 :: 7.842 HA :: 3.983 HB2 :: 2.228 HB3 :: 1.972 HG2 :: 2.381 HG3 :: 2.087 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 :: 122.139 Ave N Shift Values>> N :: 120.67(3.48) 1.L57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.42 R 0.08 G 0.01 C Shift Assignments>> C :: 178.347 CA :: 57.641 CB :: 42.313 CG :: 26.593 CD1 :: 22.998 CD2 :: 25.858 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 :: 8.007 HA :: 3.895 HB2 :: 2.046 HB3 :: 1.042 HG :: 1.659 HD11 :: 0.613 HD12 :: 0.613 HD13 :: 0.613 HD21 :: 0.811 HD22 :: 0.811 HD23 :: 0.811 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 :: 116.804 Ave N Shift Values>> N :: 121.86(3.9) 1.Q58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 K 0.26 Q 0.26 R 0.09 E 0.03 M 0.03 I 0.01 HN Overlap>> 1.Q50 1.Q50 C Shift Assignments>> C :: 177.267 CA :: 57.932 CB :: 28.430 CG :: 33.474 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 :: 7.752 HA :: 3.667 HB2 :: 2.124 HB3 :: 2.089 HG2 :: 2.331 HG3 :: 2.395 HE21 :: 6.803 HE22 :: 8.019 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 :: 117.382 NE2 :: 116.314 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.32 I 0.2 K 0.05 Q 0.01 M 0.01 C Shift Assignments>> C :: 179.653 CA :: 59.597 CB :: 29.461 CG :: 36.539 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 :: 8.063 HA :: 3.988 HB2 :: 2.015 HB3 :: 2.204 HG2 :: 2.242 HG3 :: 2.461 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 :: 119.818 Ave N Shift Values>> N :: 120.67(3.48) 1.M60 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.77 M 0.22 C Shift Assignments>> C :: 177.207 CA :: 60.767 CB :: 33.745 CG :: 33.404 CE :: 17.512 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 :: 8.179 HA :: 3.470 HB2 :: 1.335 HB3 :: 2.098 HG2 :: 0.696(S) HG3 :: 2.607 HE1 :: 1.508 HE2 :: 1.508 HE3 :: 1.508 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 :: 119.357 Ave N Shift Values>> N :: 120.09(3.57) 1.I61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 C 0.46 C Shift Assignments>> C :: 178.182 CA :: 62.628 CB :: 36.655 CG1 :: 27.624 CG2 :: 16.173 CD1 :: 10.494 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 :: 7.494 HA :: 3.678 HB :: 2.047 HG12 :: 1.365 HG13 :: 1.460 HG21 :: 0.719 HG22 :: 0.719 HG23 :: 0.719 HD11 :: 0.550 HD12 :: 0.550 HD13 :: 0.550 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 :: 118.374 Ave N Shift Values>> N :: 121.46(4.28) 1.D62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.27 C 0.13 D 0.09 L 0.08 I 0.07 N 0.02 K 0.01 C Shift Assignments>> C :: 177.657 CA :: 57.610 CB :: 40.003 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 :: 8.741 HA :: 4.252 HB2 :: 2.701 HB3 :: 2.643 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 :: 119.561 Ave N Shift Values>> N :: 120.65(3.86) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 E 0.31 M 0.09 I 0.04 C Shift Assignments>> C :: 177.192 CA :: 58.740 CB :: 31.464 CG :: 37.171 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 :: 7.712 HA :: 3.959 HB2 :: 2.462 HB3 :: 2.277 HG2 :: 2.456 HG3 :: 2.029 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 :: 117.956 Ave N Shift Values>> N :: 120.67(3.48) 1.V64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.54 C 0.45 C Shift Assignments>> C :: 174.626 CA :: 61.015 CB :: 33.185 CG1 :: 22.774 CG2 :: 21.974 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 :: 7.223 HA :: 4.266 HB :: 2.150 HG11 :: 0.790 HG12 :: 0.790 HG13 :: 0.790 HG21 :: 0.946 HG22 :: 0.946 HG23 :: 0.946 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 :: 112.226 Ave N Shift Values>> N :: 121.14(4.54) 1.D65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.22 N 0.11 K 0.1 F 0.08 Y 0.05 C 0.05 R 0.01 HN Overlap>> 1.Y5 1.Y5 C Shift Assignments>> C :: 176.410 CA :: 53.868 CB :: 41.274 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 :: 7.873 HA :: 4.421 HB2 :: 2.951 HB3 :: 2.404 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 :: 121.846 Ave N Shift Values>> N :: 120.65(3.86) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.36 M 0.15 Q 0.06 K 0.03 I 0.02 C Shift Assignments>> C :: 177.657 CA :: 57.603 CB :: 30.899 CG :: 35.935 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 :: 9.039 HA :: 4.245 HB2 :: 2.049 HB3 :: 2.152 HG2 :: 2.282 HG3 :: 2.341 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 :: 130.104 Ave N Shift Values>> N :: 120.67(3.48) 1.D67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.31 L 0.12 F 0.08 Y 0.06 C 0.06 K 0.01 C Shift Assignments>> C :: 177.942 CA :: 53.382 CB :: 40.084 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 :: 8.497 HA :: 4.621 HB2 :: 2.967 HB3 :: 2.697 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 :: 117.839 Ave N Shift Values>> N :: 120.65(3.86) 1.G68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.05 C Shift Assignments>> C :: 175.721 CA :: 46.755 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.209 HA2 :: 3.936 HA3 :: 3.755 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.548 Ave N Shift Values>> N :: 109.67(3.87) 1.S69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.381 CA :: 59.868 CB :: 63.786 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.833 HA :: 4.171 HB2 :: 4.016 HB3 :: 3.873 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 :: 118.663 Ave N Shift Values>> N :: 116.28(3.52) 1.G70 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 172.390 CA :: 45.468 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.568(S) HA2 :: 4.188 HA3 :: 3.510 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 116.629 Ave N Shift Values>> N :: 109.67(3.87) 1.T71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 T 0.26 A 0.01 C Shift Assignments>> C :: 172.405 CA :: 58.659 CB :: 73.104 CG2 :: 22.283 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 :: 7.674 HA :: 4.833 HB :: 3.801 HG21 :: 1.038 HG22 :: 1.038 HG23 :: 1.038 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 :: 109.128 Ave N Shift Values>> N :: 115.42(4.75) 1.V72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 V 0.48 C Shift Assignments>> C :: 175.511 CA :: 61.009 CB :: 34.609 CG1 :: 21.131 CG2 :: 22.870 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 :: 8.827 HA :: 4.943 HB :: 1.969 HG11 :: 1.071 HG12 :: 1.071 HG13 :: 1.071 HG21 :: 0.846 HG22 :: 0.846 HG23 :: 0.846 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 :: 121.196 Ave N Shift Values>> N :: 121.14(4.54) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 L 0.23 N 0.13 K 0.07 C 0.05 F 0.04 R 0.03 Y 0.02 G 0.01 C Shift Assignments>> C :: 175.976 CA :: 51.780 CB :: 41.849 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 :: 9.099 HA :: 5.103 HB2 :: 3.219 HB3 :: 2.760 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 :: 129.088 Ave N Shift Values>> N :: 120.65(3.86) 1.F74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.65 C 0.34 C Shift Assignments>> C :: 175.991 CA :: 60.706 CB :: 38.556 CD1 :: 132.151 CD2 :: 132.198 CE1 :: 130.106 CE2 :: 130.130 CZ :: 128.917 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 :: 8.341 HA :: 3.185 HB2 :: 2.129 HB3 :: 2.397 HD1 :: 6.663 HD2 :: 6.665 HE1 :: 7.114 HE2 :: 7.119 HZ :: 7.287 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 :: 117.911 Ave N Shift Values>> N :: 120.45(4.18) 1.D75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.27 C 0.13 I 0.08 L 0.08 D 0.07 K 0.02 N 0.01 C Shift Assignments>> C :: 179.547 CA :: 57.924 CB :: 40.130 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 :: 7.588 HA :: 3.905 HB2 :: 2.657 HB3 :: 2.500 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 :: 118.087 Ave N Shift Values>> N :: 120.65(3.86) 1.E76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 E 0.32 I 0.17 K 0.02 M 0.02 C Shift Assignments>> C :: 179.592 CA :: 58.587 CB :: 29.873 CG :: 37.427 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 :: 8.322 HA :: 3.856 HB2 :: 2.044 HB3 :: 2.368 HG2 :: 2.673 HG3 :: 2.361 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 :: 121.182 Ave N Shift Values>> N :: 120.67(3.48) 1.F77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.71 C 0.28 C Shift Assignments>> C :: 175.961 CA :: 60.760 CB :: 39.650 CD1 :: 132.100 CD2 :: 132.100 CE1 :: 131.366 CE2 :: 131.390 CZ :: 128.810 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 :: 8.793 HA :: 3.717 HB2 :: 3.308 HB3 :: 2.942 HD1 :: 6.840 HD2 :: 6.840 HE1 :: 7.384 HE2 :: 7.385 HZ :: 7.295 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 :: 123.065 Ave N Shift Values>> N :: 120.45(4.18) 1.L78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.38 R 0.01 C Shift Assignments>> C :: 177.747 CA :: 57.749 CB :: 41.721 CG :: 25.940 CD1 :: 25.412 CD2 :: 24.677 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 :: 8.266 HA :: 3.179 HB2 :: 1.424 HB3 :: 1.510 HG :: 0.924 HD11 :: 0.453 HD12 :: 0.453 HD13 :: 0.453 HD21 :: 0.580 HD22 :: 0.580 HD23 :: 0.580 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 :: 120.328 Ave N Shift Values>> N :: 121.86(3.9) 1.V79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 177.252 CA :: 66.327 CB :: 31.442 CG1 :: 23.426 CG2 :: 21.620 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 :: 6.947 HA :: 3.206 HB :: 1.925 HG11 :: 0.952 HG12 :: 0.952 HG13 :: 0.952 HG21 :: 0.791 HG22 :: 0.791 HG23 :: 0.791 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 :: 116.835 Ave N Shift Values>> N :: 121.14(4.54) 1.M80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 M 0.23 C Shift Assignments>> C :: 177.612 CA :: 59.057 CB :: 29.208 CG :: 31.648 CE :: 17.717 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 :: 7.376 HA :: 3.541 HB2 :: 2.056 HB3 :: 1.637 HG2 :: 1.665 HG3 :: 2.012 HE1 :: 1.230 HE2 :: 1.230 HE3 :: 1.230 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 :: 119.722 Ave N Shift Values>> N :: 120.09(3.57) 1.M81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 M 0.45 A 0.06 HN Overlap>> 1.D87 1.D87 C Shift Assignments>> C :: 178.767 CA :: 56.922 CB :: 30.826 CG :: 32.280 CE :: 17.785 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 :: 8.136 HA :: 3.795 HB2 :: 1.065 HB3 :: 1.276 HG2 :: 1.432 HG3 :: 1.200 HE1 :: 1.946 HE2 :: 1.946 HE3 :: 1.946 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 :: 120.106 Ave N Shift Values>> N :: 120.09(3.57) 1.V82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 C Shift Assignments>> C :: 178.347 CA :: 66.172 CB :: 31.101 CG1 :: 22.744 CG2 :: 21.946 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 :: 7.890 HA :: 3.653 HB :: 2.024 HG11 :: 0.993 HG12 :: 0.993 HG13 :: 0.993 HG21 :: 0.934 HG22 :: 0.934 HG23 :: 0.934 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 :: 117.319 Ave N Shift Values>> N :: 121.14(4.54) 1.R83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.39 G 0.1 K 0.01 HN Overlap>> 1.A7 1.A7 C Shift Assignments>> C :: 178.707 CA :: 59.951 CB :: 29.729 CG :: 27.458 CD :: 43.548 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 :: 7.817 HA :: 3.572 HB2 :: 1.563 HB3 :: 1.284 HG2 :: 0.824 HG3 :: 1.138 HD2 :: 2.911 HD3 :: 2.723 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 :: 120.809 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.C84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.44 I 0.39 C 0.12 R 0.01 C Shift Assignments>> C :: 177.747 CA :: 62.784 CB :: 26.828 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.234 HA :: 4.191 HB2 :: 2.944 HB3 :: 3.016 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 :: 117.264 Ave N Shift Values>> N :: 120.17(4.64) 1.M85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 M 0.46 A 0.01 C Shift Assignments>> C :: 176.951 CA :: 58.179 CB :: 33.419 CG :: 32.594 CE :: 17.036 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 :: 8.209 HA :: 4.232 HB2 :: 2.199 HB3 :: 2.129 HG2 :: 2.806 HG3 :: 2.599 HE1 :: 2.102 HE2 :: 2.102 HE3 :: 2.102 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 :: 120.429 Ave N Shift Values>> N :: 120.09(3.57) 1.K86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.41 R 0.1 C Shift Assignments>> C :: 176.006 CA :: 56.754 CB :: 33.042 CG :: 24.863 CD :: 28.690 CE :: 41.780 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 :: 7.737 HA :: 4.235 HB2 :: 2.001 HB3 :: 1.816 HG2 :: 1.559 HG3 :: 1.508 HD2 :: 1.690 HD3 :: 1.643 HE2 :: 2.930 HE3 :: 2.930 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 :: 118.935 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.17 N 0.15 F 0.13 Y 0.11 C 0.07 K 0.03 HN Overlap>> 1.M81 1.M81 C Shift Assignments>> C :: 175.856 CA :: 54.818 CB :: 40.357 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 :: 8.150 HA :: 4.545 HB2 :: 2.860 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 :: 120.120 Ave N Shift Values>> N :: 120.65(3.86) 1.D88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.22 N 0.12 K 0.09 F 0.07 Y 0.05 C 0.05 R 0.01 C Shift Assignments>> C :: 176.726 CA :: 53.745 CB :: 41.213 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 :: 8.353 HA :: 4.762 HB2 :: 2.619 HB3 :: 2.558 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 :: 120.671 Ave N Shift Values>> N :: 120.65(3.86) 1.S89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.061 CA :: 59.650 CB :: 63.517 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.298 HA :: 4.271 HB2 :: 3.989 HB3 :: 3.855 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 :: 116.751 Ave N Shift Values>> N :: 116.28(3.52) 1.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.41 R 0.12 C Shift Assignments>> C :: 177.162 CA :: 57.128 CB :: 32.605 CG :: 25.061 CD :: 29.070 CE :: 42.099 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 :: 8.376 HA :: 4.284 HB2 :: 1.823 HB3 :: 1.746 HG2 :: 1.431 HG3 :: 1.358 HD2 :: 1.622 HD3 :: 1.670 HE2 :: 2.992 HE3 :: 2.951 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 :: 122.535 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.950 CA :: 45.319 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.934 HA2 :: 3.869 HA3 :: 3.845 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.248 Ave N Shift Values>> N :: 109.67(3.87) 1.A92 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 C Shift Assignments>> C :: 178.047 CA :: 52.552 CB :: 19.064 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.111 HA :: 4.243 HB1 :: 1.294 HB2 :: 1.294 HB3 :: 1.294 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.713 Ave N Shift Values>> N :: 123.23(3.54) 1.G93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.965 CA :: 45.520 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.267 HA2 :: 3.815 HA3 :: 3.911 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.101 Ave N Shift Values>> N :: 109.67(3.87) 1.A94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 M 0.13 C 0.01 HN Overlap>> 1.K39 1.A112 1.K39 1.A112 C Shift Assignments>> C :: 178.152 CA :: 52.664 CB :: 18.883 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.931 HA :: 4.208 HB1 :: 1.272 HB2 :: 1.272 HB3 :: 1.272 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.650 Ave N Shift Values>> N :: 123.23(3.54) 1.G95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.1 C 0.03 R 0.01 F 0.01 C Shift Assignments>> C :: 173.845 CA :: 45.217 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.416 HA2 :: 3.858 HA3 :: 3.892 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.385 Ave N Shift Values>> N :: 109.67(3.87) 1.V96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 175.316 CA :: 62.147 CB :: 32.610 CG1 :: 21.214 CG2 :: 20.223 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 :: 7.850 HA :: 4.080 HB :: 1.984 HG11 :: 0.848 HG12 :: 0.848 HG13 :: 0.848 HG21 :: 0.808 HG22 :: 0.808 HG23 :: 0.808 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 :: 119.201 Ave N Shift Values>> N :: 121.14(4.54) 1.R97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.38 G 0.07 K 0.05 C Shift Assignments>> C :: 175.886 CA :: 55.957 CB :: 31.445 CG :: 26.895 CD :: 43.461 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 :: 7.954 HA :: 4.402 HB2 :: 1.837 HB3 :: 1.701 HG2 :: 1.543 HG3 :: 1.565 HD2 :: 3.147 HD3 :: 3.067 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 :: 122.370 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.I98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 I 0.29 A 0.02 C Shift Assignments>> C :: 174.551 CA :: 58.114 CB :: 37.822 CG1 :: 26.497 CG2 :: 17.338 CD1 :: 10.231 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 :: 7.402 HA :: 4.211 HB :: 1.962 HG12 :: 1.506 HG13 :: 1.366 HG21 :: 0.896 HG22 :: 0.896 HG23 :: 0.896 HD11 :: 0.721 HD12 :: 0.721 HD13 :: 0.721 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 :: 121.452 Ave N Shift Values>> N :: 121.46(4.28) 1.S99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.076 CA :: 56.394 CB :: 64.147 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.305 HA :: 4.656 HB2 :: 4.147 HB3 :: 3.914 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 :: 119.897 Ave N Shift Values>> N :: 116.28(3.52) 1.A100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.45 M 0.44 C 0.04 I 0.03 V 0.01 C Shift Assignments>> C :: 179.352 CA :: 55.329 CB :: 18.769 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.683 HA :: 3.995 HB1 :: 1.451 HB2 :: 1.451 HB3 :: 1.451 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.653 Ave N Shift Values>> N :: 123.23(3.54) 1.D101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.2 L 0.14 D 0.13 C 0.1 K 0.09 I 0.04 N 0.02 C Shift Assignments>> C :: 174.070 CA :: 57.112 CB :: 40.675 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 :: 8.454 HA :: 4.228 HB2 :: 2.565 HB3 :: 2.542 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 :: 116.474 Ave N Shift Values>> N :: 120.65(3.86) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.45 I 0.02 C 0.02 HN Overlap>> 1.E56 1.E56 C Shift Assignments>> C :: 181.183 CA :: 54.830 CB :: 18.156 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.810 HA :: 4.068 HB1 :: 1.512 HB2 :: 1.512 HB3 :: 1.512 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.100 Ave N Shift Values>> N :: 123.23(3.54) 1.M103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 M 0.25 C Shift Assignments>> C :: 177.267 CA :: 60.310 CB :: 34.797 CG :: 33.026 CE :: 17.520 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 :: 7.781 HA :: 3.877 HB2 :: 2.318 HB3 :: 2.001 HG2 :: 2.570 HG3 :: 2.222 HE1 :: 2.080 HE2 :: 2.080 HE3 :: 2.080 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 :: 117.230 Ave N Shift Values>> N :: 120.09(3.57) 1.M104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 M 0.44 A 0.03 C Shift Assignments>> C :: 178.977 CA :: 57.330 CB :: 30.796 CG :: 32.602 CE :: 17.157 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 :: 8.449 HA :: 4.436 HB2 :: 2.269 HB3 :: 1.928 HG2 :: 2.754 HG3 :: 2.715 HE1 :: 1.886 HE2 :: 1.886 HE3 :: 1.886 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 :: 116.641 Ave N Shift Values>> N :: 120.09(3.57) 1.Q105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 Q 0.24 K 0.22 E 0.07 R 0.06 I 0.03 M 0.01 C Shift Assignments>> C :: 178.842 CA :: 58.781 CB :: 28.261 CG :: 34.096 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 :: 8.305 HA :: 3.979 HB2 :: 2.074 HB3 :: 2.040 HG2 :: 2.433 HG3 :: 2.320 HE21 :: 7.504 HE22 :: 6.751 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 :: 118.343 NE2 :: 112.275 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.51 M 0.43 C 0.02 I 0.01 C Shift Assignments>> C :: 179.097 CA :: 54.563 CB :: 18.254 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.770 HA :: 4.087 HB1 :: 1.402 HB2 :: 1.402 HB3 :: 1.402 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.565 Ave N Shift Values>> N :: 123.23(3.54) 1.L107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 C 0.35 R 0.17 G 0.04 A 0.02 C Shift Assignments>> C :: 177.552 CA :: 57.084 CB :: 42.969 CG :: 27.135 CD1 :: 26.039 CD2 :: 21.953 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 :: 7.948 HA :: 4.088 HB2 :: 1.919 HB3 :: 1.452 HG :: 1.783 HD11 :: 0.915 HD12 :: 0.915 HD13 :: 0.915 HD21 :: 0.591 HD22 :: 0.591 HD23 :: 0.591 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 :: 115.798 Ave N Shift Values>> N :: 121.86(3.9) 1.L108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.48 C 0.23 R 0.13 A 0.08 G 0.06 C Shift Assignments>> C :: 178.902 CA :: 54.935 CB :: 43.144 CG :: 26.888 CD1 :: 26.222 CD2 :: 22.208 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 :: 8.284 HA :: 4.368 HB2 :: 1.811 HB3 :: 1.426 HG :: 1.652 HD11 :: 0.950 HD12 :: 0.950 HD13 :: 0.950 HD21 :: 0.775 HD22 :: 0.775 HD23 :: 0.775 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 :: 114.808 Ave N Shift Values>> N :: 121.86(3.9) 1.G109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 174.761 CA :: 46.022 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.842 HA2 :: 3.937 HA3 :: 3.970 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.898 Ave N Shift Values>> N :: 109.67(3.87) 1.A110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 M 0.21 C 0.01 C Shift Assignments>> C :: 178.107 CA :: 53.265 CB :: 18.603 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.341 HA :: 4.211 HB1 :: 1.391 HB2 :: 1.391 HB3 :: 1.391 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.064 Ave N Shift Values>> N :: 123.23(3.54) 1.R111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.39 G 0.08 K 0.03 C Shift Assignments>> C :: 176.490 CA :: 56.543 CB :: 30.039 CG :: 27.273 CD :: 43.501 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 :: 7.944 HA :: 4.173 HB2 :: 1.858 HB3 :: 1.815 HG2 :: 1.682 HG3 :: 1.621 HD2 :: 3.167 HD3 :: 3.137 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 :: 117.859 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.A112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.79 M 0.18 C 0.01 HN Overlap>> 1.A94 1.K39 1.A94 1.K39 C Shift Assignments>> C :: 177.447 CA :: 52.732 CB :: 18.406 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.937 HA :: 4.169 HB1 :: 1.317 HB2 :: 1.317 HB3 :: 1.317 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.670 Ave N Shift Values>> N :: 123.23(3.54) 1.K113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.44 R 0.08 C Shift Assignments>> C :: 177.040 CA :: 57.399 CB :: 33.369 CG :: 24.626 CD :: 28.826 CE :: 41.861 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 :: 8.430 HA :: 4.170 HB2 :: 1.775 HB3 :: 1.803 HG2 :: 1.395 HG3 :: 1.425 HD2 :: 1.669 HD3 :: 1.639 HE2 :: 2.870 HE3 :: 2.950 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 :: 121.221 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.33 K 0.1 Q 0.07 I 0.05 M 0.04 C Shift Assignments>> C :: 177.567 CA :: 57.286 CB :: 29.625 CG :: 36.150 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 :: 8.843 HA :: 4.180 HB2 :: 1.839 HB3 :: 2.015 HG2 :: 2.195 HG3 :: 2.266 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 :: 122.000 Ave N Shift Values>> N :: 120.67(3.48) 1.S115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.731 CA :: 59.193 CB :: 63.324 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.392 HA :: 4.202 HB2 :: 3.680 HB3 :: 3.757 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 :: 115.877 Ave N Shift Values>> N :: 116.28(3.52) 1.L116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 C 0.32 R 0.01 A 0.01 C Shift Assignments>> C :: 177.402 CA :: 55.824 CB :: 41.767 CG :: 26.648 CD1 :: 23.280 CD2 :: 25.036 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 :: 7.859 HA :: 4.212 HB2 :: 1.671 HB3 :: 1.544 HG :: 1.455 HD11 :: 0.784 HD12 :: 0.784 HD13 :: 0.784 HD21 :: 0.841 HD22 :: 0.841 HD23 :: 0.841 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 :: 123.237 Ave N Shift Values>> N :: 121.86(3.9) 1.D117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.19 N 0.13 F 0.11 Y 0.09 K 0.06 C 0.06 C Shift Assignments>> C :: 176.591 CA :: 54.525 CB :: 40.744 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 :: 8.160 HA :: 4.556 HB2 :: 2.736 HB3 :: 2.560 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 :: 120.816 Ave N Shift Values>> N :: 120.65(3.86) 1.L118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.64 C 0.32 R 0.01 C Shift Assignments>> C :: 177.807 CA :: 56.193 CB :: 41.809 CG :: 26.585 CD1 :: 24.836 CD2 :: 23.788 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 :: 8.134 HA :: 4.221 HB2 :: 1.674 HB3 :: 1.635 HG :: 1.453 HD11 :: 0.915 HD12 :: 0.915 HD13 :: 0.915 HD21 :: 0.843 HD22 :: 0.843 HD23 :: 0.843 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 :: 123.009 Ave N Shift Values>> N :: 121.86(3.9) 1.R119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.4 G 0.06 K 0.05 L 0.01 C Shift Assignments>> C :: 177.087 CA :: 57.326 CB :: 29.683 CG :: 27.042 CD :: 43.322 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 :: 8.129 HA :: 4.144 HB2 :: 2.027 HB3 :: 1.835 HG2 :: 1.613 HG3 :: 1.688 HD2 :: 3.212 HD3 :: 3.168 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 :: 119.082 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.A120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.71 M 0.25 C 0.02 C Shift Assignments>> C :: 178.317 CA :: 53.651 CB :: 18.640 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.934 HA :: 4.111 HB1 :: 1.354 HB2 :: 1.354 HB3 :: 1.354 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.670 Ave N Shift Values>> N :: 123.23(3.54) 1.H121 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.52 C 0.47 C Shift Assignments>> C :: 176.021 CA :: 57.100 CB :: 30.503 CD2 :: 119.549 CE1 :: 137.900 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.107 HA :: 4.484 HB2 :: 3.128 HB3 :: 3.077 HD2 :: 6.925 HE1 :: 8.040 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.622 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.27 A 0.03 R 0.02 HN Overlap>> 1.K6 1.K6 C Shift Assignments>> C :: 177.327 CA :: 55.329 CB :: 41.948 CG :: 26.611 CD1 :: 25.277 CD2 :: 22.961 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 :: 7.905 HA :: 4.193 HB2 :: 1.631 HB3 :: 1.469 HG :: 1.451 HD11 :: 0.853 HD12 :: 0.853 HD13 :: 0.853 HD21 :: 0.797 HD22 :: 0.797 HD23 :: 0.797 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 :: 121.282 Ave N Shift Values>> N :: 121.86(3.9) 1.K123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.4 R 0.12 C Shift Assignments>> C :: 176.336 CA :: 56.454 CB :: 32.750 CG :: 24.733 CD :: 28.974 CE :: 41.975 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 :: 7.980 HA :: 4.218 HB2 :: 1.810 HB3 :: 1.728 HG2 :: 1.437 HG3 :: 1.363 HD2 :: 1.623 HD3 :: 1.660 HE2 :: 3.006 HE3 :: 2.896 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 :: 120.860 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.28 C 0.23 M 0.07 E 0.05 R 0.03 C Shift Assignments>> C :: 175.781 CA :: 55.652 CB :: 29.404 CG :: 33.699 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 :: 8.162 HA :: 4.290 HB2 :: 2.046 HB3 :: 1.975 HG2 :: 2.355 HG3 :: 2.300 HE21 :: 7.523 HE22 :: 6.865 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 :: 121.222 NE2 :: 112.748 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.66 C 0.33 C Shift Assignments>> C :: 175.690 CA :: 62.215 CB :: 32.711 CG1 :: 20.979 CG2 :: 20.525 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 :: 8.133 HA :: 4.029 HB :: 2.017 HG11 :: 0.866 HG12 :: 0.866 HG13 :: 0.866 HG21 :: 0.882 HG22 :: 0.882 HG23 :: 0.882 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 :: 122.120 Ave N Shift Values>> N :: 121.14(4.54) 1.K126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.39 R 0.08 C Shift Assignments>> C :: 175.811 CA :: 55.933 CB :: 33.168 CG :: 24.424 CD :: 29.001 CE :: 41.780 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 :: 8.366 HA :: 4.284 HB2 :: 1.761 HB3 :: 1.702 HG2 :: 1.404 HG3 :: 1.325 HD2 :: 1.622 HD3 :: 1.648 HE2 :: 2.930 HE3 :: 2.930 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 :: 126.189 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K127 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 C 0.41 R 0.07 C Shift Assignments>> C :: 176.096 CA :: 56.200 CB :: 33.006 CG :: 24.466 CD :: 28.879 CE :: 41.616 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 :: 8.459 HA :: 4.280 HB2 :: 1.794 HB3 :: 1.707 HG2 :: 1.439 HG3 :: 1.360 HD2 :: 1.624 HD3 :: 1.698 HE2 :: 2.951 HE3 :: 2.986 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 :: 125.007 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.31 M 0.13 Q 0.08 K 0.06 I 0.01 C Shift Assignments>> C :: 175.061 CA :: 56.200 CB :: 30.429 CG :: 35.991 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 :: 8.526 HA :: 4.322 HB2 :: 1.856 HB3 :: 2.068 HG2 :: 2.332 HG3 :: 2.221 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 :: 123.651 Ave N Shift Values>> N :: 120.67(3.48) 1.D129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.25 K 0.21 D 0.17 F 0.1 R 0.1 Y 0.07 C 0.05 N 0.01 C Shift Assignments>> CA :: 55.764 CB :: 42.036 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 :: 8.009 HA :: 4.324 HB2 :: 2.518 HB3 :: 2.605 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 :: 127.227 Ave N Shift Values>> N :: 120.65(3.86) 2.BQ61 Overall Status: Residue type BQ6 not supported. ########################################################################### Overall Results: #Consistent: 125 #Clerical: 0 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 129 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 129 #Suspicious: 0 C Shift Results: #Consistent: 556 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 894 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 132 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.K21 HD2 = 0.179(S), Expected = 1.61, Std = 0.2200, ChiSquare = 7.7929e-11 1.V28 HG11 = -0.170(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.1999e-04 1.V28 HG12 = -0.170(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.1999e-04 1.V28 HG13 = -0.170(S), Expected = 0.83, Std = 0.2600, ChiSquare = 1.1999e-04 1.V28 N = 105.074(S), Expected = 121.14, Std = 4.5400, ChiSquare = 4.0200e-04 1.M60 HG2 = 0.696(S), Expected = 2.42, Std = 0.3500, ChiSquare = 8.4053e-07 1.G70 H = 10.568(S), Expected = 8.33, Std = 0.6500, ChiSquare = 5.7514e-04