Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.92 M 0.06 C 0.01 C Shift Assignments>> C :: 173.005 CA :: 50.944 CB :: 18.855 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.246 HB1 :: 1.460 HB2 :: 1.460 HB3 :: 1.460 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.I2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.42 HN Overlap>> 1.R45 1.L52 1.R45 1.L52 C Shift Assignments>> C :: 172.670 CA :: 59.669 CB :: 38.959 CG1 :: 27.359 CG2 :: 16.142 CD1 :: 12.556 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 :: 8.482 HA :: 4.267 HB :: 1.777 HG12 :: 1.329 HG13 :: 1.571 HG21 :: 0.799 HG22 :: 0.799 HG23 :: 0.799 HD11 :: 0.726 HD12 :: 0.726 HD13 :: 0.726 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 :: 121.197 Ave N Shift Values>> N :: 121.46(4.28) 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 55.291 CB :: 64.661 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.032 HA :: 4.719 HB2 :: 3.948 HB3 :: 4.161 HG :: 4.754 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 :: 119.666 Ave N Shift Values>> N :: 116.28(3.52) 1.C4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.25 M 0.24 C 0.21 Q 0.15 K 0.13 C Shift Assignments>> C :: 177.205 CA :: 54.348 CB :: 31.059 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.355 HA :: 4.650 HB2 :: 3.384 HB3 :: 2.895 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 :: 120.587 Ave N Shift Values>> N :: 120.17(4.64) 1.G5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> C :: 175.290 CA :: 46.390 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.794 HA2 :: 3.851 HA3 :: 3.851 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.610 Ave N Shift Values>> N :: 109.67(3.87) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 M 0.47 C 0.01 I 0.01 C Shift Assignments>> C :: 178.557 CA :: 54.171 CB :: 17.664 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.523 HA :: 4.172 HB1 :: 1.506 HB2 :: 1.506 HB3 :: 1.506 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.193 Ave N Shift Values>> N :: 123.23(3.54) 1.V7 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 :: 176.762 CA :: 65.736 CB :: 30.991 CG1 :: 21.902 CG2 :: 20.728 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 :: 7.500 HA :: 3.588 HB :: 2.410 HG11 :: 1.082 HG12 :: 1.082 HG13 :: 1.082 HG21 :: 0.884 HG22 :: 0.884 HG23 :: 0.884 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 :: 117.191 Ave N Shift Values>> N :: 121.14(4.54) 1.T8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 176.714 CA :: 65.528 CB :: 67.200 CG2 :: 21.493 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 :: 8.383 HA :: 3.685 HB :: 4.186 HG21 :: 1.143 HG22 :: 1.143 HG23 :: 1.143 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 :: 109.480 Ave N Shift Values>> N :: 115.42(4.75) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.636 CA :: 61.489 CB :: 62.180 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.911 HA :: 4.236 HB2 :: 3.974 HB3 :: 4.024 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 :: 117.014 Ave N Shift Values>> N :: 116.28(3.52) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 Y 0.17 N 0.15 M 0.13 F 0.1 K 0.03 I 0.03 D 0.01 Q 0.01 C Shift Assignments>> C :: 175.829 CA :: 55.656 CB :: 36.767 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 :: 8.238 HA :: 4.453 HB2 :: 3.070 HB3 :: 2.835 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 :: 120.447 Ave N Shift Values>> N :: 120.65(3.86) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.23 A 0.14 R 0.06 G 0.01 C Shift Assignments>> C :: 177.193 CA :: 53.140 CB :: 41.954 CG :: 26.862 CD1 :: 22.777 CD2 :: 26.399 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 :: 7.235 HA :: 4.498 HB2 :: 1.500 HB3 :: 1.654 HG :: 1.808 HD11 :: 0.777 HD12 :: 0.777 HD13 :: 0.777 HD21 :: 0.800 HD22 :: 0.800 HD23 :: 0.800 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 :: 112.904 Ave N Shift Values>> N :: 121.86(3.9) 1.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> CA :: 63.432 CB :: 61.513 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.948 HA :: 4.300 HB2 :: 4.210 HB3 :: 4.210 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 :: 120.631 Ave N Shift Values>> N :: 116.28(3.52) 1.P13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 176.882 CA :: 64.234 CB :: 30.678 CG :: 27.645 CD :: 50.736 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 :: 4.773 HB2 :: 2.474 HB3 :: 1.331 HG2 :: 1.995 HG3 :: 1.909 HD2 :: 3.973 HD3 :: 3.662 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.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.24 K 0.12 N 0.09 F 0.06 C 0.04 Y 0.04 R 0.03 C Shift Assignments>> C :: 174.943 CA :: 53.618 CB :: 41.577 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.643 HA :: 4.877 HB2 :: 3.344 HB3 :: 3.262 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 :: 113.959 Ave N Shift Values>> N :: 120.17(4.64) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 L 0.46 C Shift Assignments>> C :: 177.456 CA :: 59.351 CB :: 40.971 CG :: 26.394 CD1 :: 24.104 CD2 :: 22.857 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 :: 8.043 HA :: 3.931 HB2 :: 1.770 HB3 :: 1.981 HG :: 1.705 HD11 :: 0.933 HD12 :: 0.933 HD13 :: 0.933 HD21 :: 0.929 HD22 :: 0.929 HD23 :: 0.929 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 :: 123.575 Ave N Shift Values>> N :: 121.86(3.9) 1.T16 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 :: 175.925 CA :: 65.829 CB :: 67.702 CG2 :: 21.356 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 :: 8.672 HA :: 3.863 HB :: 4.269 HG1 :: 4.754 HG21 :: 1.355 HG22 :: 1.355 HG23 :: 1.355 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 :: 112.719 Ave N Shift Values>> N :: 115.42(4.75) 1.Y17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.61 C 0.38 C Shift Assignments>> C :: 178.354 CA :: 58.824 CB :: 38.647 CD1 :: 132.041 CE1 :: 118.457 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 :: 7.518 HA :: 4.390 HB2 :: 3.407 HB3 :: 2.972 HD1 :: 6.867 HD2 :: 6.867 HE1 :: 6.652 HE2 :: 6.652 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 :: 123.261 Ave N Shift Values>> N :: 120.52(4.2) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 L 0.39 A 0.07 R 0.01 C Shift Assignments>> C :: 175.494 CA :: 56.492 CB :: 41.075 CG :: 26.165 CD1 :: 21.803 CD2 :: 25.768 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 :: 8.861 HA :: 3.775 HB2 :: 2.009 HB3 :: 1.426 HG :: 1.926 HD11 :: 0.871 HD12 :: 0.871 HD13 :: 0.871 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 :: 120.102 Ave N Shift Values>> N :: 121.86(3.9) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.79 C 0.18 S 0.01 C Shift Assignments>> C :: 173.807 CA :: 60.139 CB :: 68.113 CG2 :: 20.693 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 :: 7.596 HA :: 4.806 HB :: 4.562 HG21 :: 1.027 HG22 :: 1.027 HG23 :: 1.027 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 :: 105.451 Ave N Shift Values>> N :: 115.42(4.75) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.6 L 0.2 R 0.08 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.663 CA :: 44.663 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.609 HA2 :: 4.600 HA3 :: 3.429 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.585 Ave N Shift Values>> N :: 109.67(3.87) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.36 L 0.3 G 0.13 D 0.05 F 0.05 C 0.04 Y 0.02 K 0.01 C Shift Assignments>> CA :: 43.666 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.421 HA2 :: 4.416 HA3 :: 3.658 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.677 Ave N Shift Values>> N :: 109.67(3.87) 1.P22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.51 P 0.47 C Shift Assignments>> C :: 175.613 CA :: 62.029 CB :: 31.878 CG :: 26.510 CD :: 48.810 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 :: 4.616 HB2 :: 2.346 HB3 :: 1.899 HG2 :: 1.986 HG3 :: 2.022 HD2 :: 3.614 HD3 :: 3.503 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.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 L 0.28 D 0.07 K 0.06 F 0.05 G 0.03 Y 0.03 C 0.03 I 0.01 C Shift Assignments>> CA :: 43.076 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.315 HA2 :: 4.452 HA3 :: 3.312 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.431 Ave N Shift Values>> N :: 109.67(3.87) 1.P24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.97 G 0.02 C Shift Assignments>> C :: 174.860 CA :: 60.668 CB :: 33.554 CG :: 24.135 CD :: 48.489 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 :: 4.021 HB2 :: 1.709 HB3 :: 1.527 HG2 :: 1.634 HG3 :: 1.320 HD2 :: 3.352 HD3 :: 2.468 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.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.A48 1.A48 C Shift Assignments>> CA :: 55.517 CB :: 62.321 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.719 HA :: 4.716 HB2 :: 4.505 HB3 :: 4.127 HG :: 6.045 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 :: 120.532 Ave N Shift Values>> N :: 116.28(3.52) 1.P26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> C :: 179.550 CA :: 64.811 CB :: 30.841 CG :: 27.395 CD :: 49.783 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 :: 4.305 HB2 :: 1.883 HB3 :: 2.388 HG2 :: 2.191 HG3 :: 2.030 HD2 :: 3.901 HD3 :: 3.901 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.Q27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 Q 0.19 R 0.12 K 0.12 I 0.04 C Shift Assignments>> C :: 178.677 CA :: 59.133 CB :: 26.833 CG :: 33.909 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 :: 8.646 HA :: 4.122 HB2 :: 2.139 HB3 :: 1.961 HG2 :: 2.634 HG3 :: 2.488 HE21 :: 7.622 HE22 :: 6.937 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 :: 117.748 NE2 :: 111.925 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Y 0.2 I 0.14 F 0.12 M 0.07 K 0.03 V 0.01 Q 0.01 HN Overlap>> 1.N50 1.N50 C Shift Assignments>> C :: 175.123 CA :: 58.460 CB :: 36.592 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.170 HA :: 4.357 HB2 :: 3.322 HB3 :: 3.013 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 :: 120.065 Ave N Shift Values>> N :: 120.17(4.64) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.29 K 0.2 C 0.2 R 0.15 Q 0.12 C Shift Assignments>> C :: 177.061 CA :: 54.482 CB :: 32.430 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.264 HA :: 4.679 HB2 :: 2.746 HB3 :: 3.100 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 :: 116.661 Ave N Shift Values>> N :: 120.17(4.64) 1.G30 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 :: 175.865 CA :: 46.436 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.833 HA2 :: 3.957 HA3 :: 3.850 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.796 Ave N Shift Values>> N :: 109.67(3.87) 1.G31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.06 L 0.05 C Shift Assignments>> C :: 174.884 CA :: 46.981 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.035 HA2 :: 4.289 HA3 :: 3.837 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.319 Ave N Shift Values>> N :: 109.67(3.87) 1.V32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 HN Overlap>> 1.A67 1.K34 1.A67 1.K34 C Shift Assignments>> C :: 176.810 CA :: 66.237 CB :: 31.014 CG1 :: 22.916 CG2 :: 21.000 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 :: 8.131 HA :: 3.445 HB :: 2.433 HG11 :: 1.081 HG12 :: 1.081 HG13 :: 1.081 HG21 :: 0.826 HG22 :: 0.826 HG23 :: 0.826 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 :: 121.882 Ave N Shift Values>> N :: 121.14(4.54) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 K 0.34 R 0.12 HN Overlap>> 1.L36 1.L36 C Shift Assignments>> C :: 178.784 CA :: 59.812 CB :: 31.547 CG :: 26.194 CD :: 28.715 CE :: 41.602 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 :: 8.043 HA :: 3.853 HB2 :: 1.881 HB3 :: 1.881 HG2 :: 1.584 HG3 :: 1.367 HD2 :: 1.620 HD3 :: 1.620 HE2 :: 2.860 HE3 :: 2.860 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 :: 117.381 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 K 0.46 R 0.04 HN Overlap>> 1.V32 1.V32 C Shift Assignments>> C :: 178.330 CA :: 58.987 CB :: 32.204 CG :: 24.440 CD :: 29.182 CE :: 41.442 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 :: 8.225 HA :: 4.002 HB2 :: 1.951 HB3 :: 1.891 HG2 :: 1.523 HG3 :: 1.361 HD2 :: 1.639 HD3 :: 1.639 HE2 :: 2.979 HE3 :: 2.979 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 :: 121.838 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.47 C Shift Assignments>> C :: 177.241 CA :: 57.553 CB :: 40.299 CG :: 27.230 CD1 :: 26.033 CD2 :: 24.133 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 :: 8.024 HA :: 4.078 HB2 :: 2.139 HB3 :: 1.693 HG :: 1.538 HD11 :: 0.954 HD12 :: 0.954 HD13 :: 0.954 HD21 :: 1.024 HD22 :: 1.024 HD23 :: 1.024 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 :: 122.084 Ave N Shift Values>> N :: 121.86(3.9) 1.L36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.46 A 0.01 HN Overlap>> 1.K33 1.K33 C Shift Assignments>> C :: 178.222 CA :: 57.211 CB :: 40.687 CG :: 26.721 CD1 :: 22.671 CD2 :: 24.817 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 :: 7.976 HA :: 3.888 HB2 :: 1.730 HB3 :: 1.636 HG :: 1.835 HD11 :: 0.856 HD12 :: 0.856 HD13 :: 0.856 HD21 :: 0.876 HD22 :: 0.876 HD23 :: 0.876 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 :: 117.365 Ave N Shift Values>> N :: 121.86(3.9) 1.A37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.63 M 0.34 C 0.01 C Shift Assignments>> C :: 178.162 CA :: 53.274 CB :: 17.689 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.737 HA :: 4.135 HB1 :: 1.455 HB2 :: 1.455 HB3 :: 1.455 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.522 Ave N Shift Values>> N :: 123.23(3.54) 1.A38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.15 C 0.01 C Shift Assignments>> C :: 177.384 CA :: 52.519 CB :: 18.551 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.683 HA :: 4.241 HB1 :: 1.466 HB2 :: 1.466 HB3 :: 1.466 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.036 Ave N Shift Values>> N :: 123.23(3.54) 1.A39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 G 0.18 M 0.14 C 0.01 C Shift Assignments>> C :: 174.070 CA :: 49.076 CB :: 15.499 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.885 HA :: 4.568 HB1 :: 1.122 HB2 :: 1.122 HB3 :: 1.122 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.689 Ave N Shift Values>> N :: 123.23(3.54) 1.N40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.63 C 0.11 D 0.09 Y 0.05 F 0.05 L 0.02 M 0.01 C Shift Assignments>> C :: 173.148 CA :: 52.629 CB :: 37.986 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 :: 8.220 HA :: 4.715 HB2 :: 2.850 HB3 :: 2.681 HD21 :: 7.399 HD22 :: 6.719 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 :: 119.560 ND2 :: 111.023 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.5 C 0.47 A 0.02 C Shift Assignments>> C :: 174.345 CA :: 58.880 CB :: 72.589 CG2 :: 20.809 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 :: 7.315 HA :: 4.570 HB :: 4.390 HG21 :: 1.226 HG22 :: 1.226 HG23 :: 1.226 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 :: 105.754 Ave N Shift Values>> N :: 115.42(4.75) 1.T42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 T 0.38 C Shift Assignments>> CA :: 68.711 CB :: 66.205 CG2 :: 22.381 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 :: 9.646 HA :: 4.085 HB :: 4.509 HG21 :: 1.350 HG22 :: 1.350 HG23 :: 1.350 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 :: 120.330 Ave N Shift Values>> N :: 115.42(4.75) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.27 G 0.01 C Shift Assignments>> C :: 179.335 CA :: 65.351 CB :: 30.326 CG :: 27.563 CD :: 49.024 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 :: 4.339 HB2 :: 2.361 HB3 :: 1.802 HG2 :: 2.145 HG3 :: 1.990 HD2 :: 3.880 HD3 :: 3.720 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.D44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.2 L 0.15 D 0.13 C 0.1 K 0.09 I 0.03 N 0.02 C Shift Assignments>> C :: 177.516 CA :: 57.047 CB :: 40.697 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 :: 7.466 HA :: 4.620 HB2 :: 2.609 HB3 :: 2.505 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 :: 116.414 Ave N Shift Values>> N :: 120.65(3.86) 1.R45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 R 0.29 G 0.08 K 0.05 HN Overlap>> 1.I2 1.I2 C Shift Assignments>> C :: 177.420 CA :: 59.723 CB :: 29.189 CG :: 28.766 CD :: 43.270 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 :: 8.418 HA :: 3.818 HB2 :: 1.969 HB3 :: 1.471 HG2 :: 1.830 HG3 :: 1.511 HD2 :: 2.985 HD3 :: 2.933 HE :: 7.055 HH21 :: 6.758 HH22 :: 6.758 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 :: 121.253 NE :: 85.818 NH2 :: 72.213 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.Q46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 Q 0.17 R 0.17 K 0.11 I 0.02 P 0.01 C Shift Assignments>> C :: 177.779 CA :: 59.303 CB :: 26.857 CG :: 33.371 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 :: 8.344 HA :: 3.793 HB2 :: 2.090 HB3 :: 1.959 HG2 :: 2.680 HG3 :: 2.680 HE21 :: 7.417 HE22 :: 6.576 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 :: 119.199 NE2 :: 109.999 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.42 I 0.02 C 0.01 HN Overlap>> 1.T60 1.N65 1.T60 1.N65 C Shift Assignments>> C :: 180.089 CA :: 54.449 CB :: 17.510 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.171 HA :: 4.261 HB1 :: 1.550 HB2 :: 1.550 HB3 :: 1.550 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.680 Ave N Shift Values>> N :: 123.23(3.54) 1.A48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.68 A 0.26 I 0.03 C 0.01 HN Overlap>> 1.S25 1.S25 C Shift Assignments>> C :: 177.696 CA :: 55.053 CB :: 17.007 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.686 HA :: 3.785 HB1 :: 1.394 HB2 :: 1.394 HB3 :: 1.394 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.436 Ave N Shift Values>> N :: 123.23(3.54) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 V 0.24 K 0.12 Q 0.1 M 0.07 R 0.03 I 0.02 Y 0.01 P 0.01 C Shift Assignments>> C :: 174.309 CA :: 60.154 CB :: 33.934 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.200 HA :: 3.988 HB2 :: 3.681 HB3 :: 2.696 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 :: 117.230 Ave N Shift Values>> N :: 120.17(4.64) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 C 0.23 F 0.21 N 0.1 I 0.06 D 0.05 M 0.03 L 0.02 HN Overlap>> 1.C28 1.C28 C Shift Assignments>> C :: 177.995 CA :: 56.531 CB :: 37.964 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 :: 8.204 HA :: 4.410 HB2 :: 2.851 HB3 :: 2.798 HD21 :: 7.268 HD22 :: 7.212 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 :: 120.069 ND2 :: 114.865 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 M 0.22 K 0.12 Q 0.11 Y 0.08 F 0.04 N 0.02 I 0.02 V 0.01 R 0.01 C Shift Assignments>> C :: 176.762 CA :: 56.404 CB :: 35.615 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.613 HA :: 4.454 HB2 :: 3.169 HB3 :: 2.863 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 :: 118.572 Ave N Shift Values>> N :: 120.17(4.64) 1.L52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.6 C 0.38 HN Overlap>> 1.I2 1.I2 C Shift Assignments>> C :: 177.229 CA :: 57.343 CB :: 41.247 CG :: 25.965 CD1 :: 25.589 CD2 :: 23.157 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 :: 8.498 HA :: 3.923 HB2 :: 2.151 HB3 :: 1.218 HG :: 1.909 HD11 :: 0.797 HD12 :: 0.797 HD13 :: 0.797 HD21 :: 0.713 HD22 :: 0.713 HD23 :: 0.713 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 :: 121.132 Ave N Shift Values>> N :: 121.86(3.9) 1.K53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.38 R 0.12 C Shift Assignments>> C :: 178.844 CA :: 59.992 CB :: 31.825 CG :: 25.897 CD :: 29.235 CE :: 41.875 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 :: 8.330 HA :: 3.834 HB2 :: 1.955 HB3 :: 1.955 HG2 :: 1.749 HG3 :: 1.307 HD2 :: 1.817 HD3 :: 1.770 HE2 :: 3.028 HE3 :: 3.028 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 :: 118.477 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.511 CA :: 60.673 CB :: 62.194 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.893 HA :: 4.242 HB2 :: 3.986 HB3 :: 3.986 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 :: 113.609 Ave N Shift Values>> N :: 116.28(3.52) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.58 M 0.38 C 0.01 I 0.01 C Shift Assignments>> C :: 179.526 CA :: 53.890 CB :: 17.978 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.206 HA :: 4.173 HB1 :: 1.399 HB2 :: 1.399 HB3 :: 1.399 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.780 Ave N Shift Values>> N :: 123.23(3.54) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.43 I 0.02 C 0.01 HN Overlap>> 1.K61 1.K61 C Shift Assignments>> C :: 178.449 CA :: 54.574 CB :: 17.763 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.284 HA :: 3.836 HB1 :: 1.392 HB2 :: 1.392 HB3 :: 1.392 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.015 Ave N Shift Values>> N :: 123.23(3.54) 1.G57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.03 C Shift Assignments>> C :: 173.938 CA :: 45.634 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.520 HA2 :: 3.996 HA3 :: 3.930 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.415 Ave N Shift Values>> N :: 109.67(3.87) 1.S58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.113 CA :: 57.942 CB :: 63.719 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.529 HA :: 4.595 HB2 :: 3.988 HB3 :: 3.988 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 :: 113.384 Ave N Shift Values>> N :: 116.28(3.52) 1.I59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 I 0.44 C Shift Assignments>> C :: 175.135 CA :: 59.105 CB :: 36.579 CG1 :: 25.901 CG2 :: 17.098 CD1 :: 12.476 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 :: 7.291 HA :: 4.272 HB :: 1.963 HG12 :: 1.183 HG13 :: 1.560 HG21 :: 0.725 HG22 :: 0.725 HG23 :: 0.725 HD11 :: 0.704 HD12 :: 0.704 HD13 :: 0.704 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 :: 122.596 Ave N Shift Values>> N :: 121.46(4.28) 1.T60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 HN Overlap>> 1.A47 1.A47 C Shift Assignments>> C :: 174.752 CA :: 63.893 CB :: 68.219 CG2 :: 21.446 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 :: 8.226 HA :: 4.077 HB :: 4.167 HG1 :: 4.748 HG21 :: 1.272 HG22 :: 1.272 HG23 :: 1.272 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 :: 121.703 Ave N Shift Values>> N :: 115.42(4.75) 1.K61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.37 R 0.19 L 0.01 HN Overlap>> 1.A56 1.A56 C Shift Assignments>> C :: 174.572 CA :: 55.041 CB :: 30.207 CG :: 24.538 CD :: 28.263 CE :: 41.527 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 :: 8.276 HA :: 4.240 HB2 :: 2.089 HB3 :: 1.700 HG2 :: 1.454 HG3 :: 1.392 HD2 :: 1.665 HD3 :: 1.665 HE2 :: 3.007 HE3 :: 3.007 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 :: 119.057 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.31 R 0.01 C Shift Assignments>> C :: 174.931 CA :: 55.705 CB :: 41.468 CG :: 26.364 CD1 :: 24.173 CD2 :: 25.679 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 :: 7.345 HA :: 3.816 HB2 :: 1.709 HB3 :: 1.540 HG :: 1.366 HD11 :: 0.873 HD12 :: 0.873 HD13 :: 0.873 HD21 :: 0.827 HD22 :: 0.827 HD23 :: 0.827 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 :: 120.309 Ave N Shift Values>> N :: 121.86(3.9) 1.N63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.69 C 0.11 D 0.07 Y 0.03 F 0.03 M 0.01 L 0.01 C Shift Assignments>> C :: 174.273 CA :: 51.723 CB :: 37.864 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 :: 9.121 HA :: 4.865 HB2 :: 2.648 HB3 :: 2.354 HD21 :: 7.567 HD22 :: 6.917 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 :: 126.938 ND2 :: 113.023 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 175.925 CA :: 65.089 CB :: 67.173 CG2 :: 21.819 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 :: 8.615 HA :: 3.714 HB :: 4.249 HG21 :: 1.240 HG22 :: 1.240 HG23 :: 1.240 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 :: 119.943 Ave N Shift Values>> N :: 115.42(4.75) 1.N65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Y 0.18 N 0.17 F 0.12 M 0.1 I 0.03 D 0.02 K 0.02 L 0.01 HN Overlap>> 1.A47 1.A47 C Shift Assignments>> C :: 177.145 CA :: 55.645 CB :: 37.038 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 :: 8.107 HA :: 4.490 HB2 :: 2.926 HB3 :: 2.841 HD21 :: 7.612 HD22 :: 7.011 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 :: 121.722 ND2 :: 113.229 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N66 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.29 C 0.26 Q 0.19 K 0.14 N 0.04 R 0.02 Y 0.02 C Shift Assignments>> C :: 177.025 CA :: 54.255 CB :: 34.866 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 :: 8.432 HA :: 4.335 HB2 :: 2.461 HB3 :: 1.608(S) HD21 :: 6.996 HD22 :: 6.885 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 :: 122.388 ND2 :: 108.603 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.7 A 0.23 I 0.03 C 0.01 HN Overlap>> 1.V32 1.V32 C Shift Assignments>> C :: 176.403 CA :: 55.163 CB :: 16.921 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.126 HA :: 3.858 HB1 :: 1.343 HB2 :: 1.343 HB3 :: 1.343 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.977 Ave N Shift Values>> N :: 123.23(3.54) 1.A68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.37 C 0.01 C Shift Assignments>> C :: 179.024 CA :: 53.531 CB :: 17.692 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.670 HA :: 4.158 HB1 :: 1.587 HB2 :: 1.587 HB3 :: 1.587 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 114.530 Ave N Shift Values>> N :: 123.23(3.54) 1.A69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.09 C 0.01 C Shift Assignments>> C :: 177.564 CA :: 51.978 CB :: 18.889 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.769 HA :: 4.385 HB1 :: 1.578 HB2 :: 1.578 HB3 :: 1.578 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.151 Ave N Shift Values>> N :: 123.23(3.54) 1.L70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 L 0.18 C Shift Assignments>> CA :: 59.736 CB :: 38.696 CG :: 27.007 CD1 :: 24.662 CD2 :: 25.607 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 :: 7.573 HA :: 4.198 HB2 :: 2.257 HB3 :: 2.012 HG :: 1.480 HD11 :: 1.088 HD12 :: 1.088 HD13 :: 1.088 HD21 :: 1.031 HD22 :: 1.031 HD23 :: 1.031 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 :: 118.086 Ave N Shift Values>> N :: 121.86(3.9) 1.P71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.55 G 0.28 P 0.16 C Shift Assignments>> C :: 178.210 CA :: 66.541 CB :: 29.658 CG :: 28.356 CD :: 48.435 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 :: 3.905 HB2 :: 2.178 HB3 :: 1.991 HG2 :: 2.376 HG3 :: 1.719 HD2 :: 3.702 HD3 :: 3.924 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.G72 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 :: 178.066 CA :: 46.484 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.473 HA2 :: 3.933 HA3 :: 3.933 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.966 Ave N Shift Values>> N :: 109.67(3.87) 1.K73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.41 R 0.16 HN Overlap>> 1.I78 1.I78 C Shift Assignments>> C :: 177.971 CA :: 57.592 CB :: 32.088 CG :: 24.939 CD :: 27.969 CE :: 41.589 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 :: 8.411 HA :: 4.188 HB2 :: 1.940 HB3 :: 1.594 HG2 :: 1.595 HG3 :: 1.533 HD2 :: 1.682 HD3 :: 1.682 HE2 :: 3.110 HE3 :: 2.977 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 :: 121.590 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 M 0.26 N 0.12 Q 0.12 K 0.08 P 0.02 R 0.01 Y 0.01 C Shift Assignments>> C :: 174.381 CA :: 51.869 CB :: 34.891 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.798 HA :: 4.952 HB2 :: 3.223 HB3 :: 2.654 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 :: 114.745 Ave N Shift Values>> N :: 120.17(4.64) 1.G75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 173.747 CA :: 45.912 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.938 HA2 :: 4.025 HA3 :: 3.898 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.472 Ave N Shift Values>> N :: 109.67(3.87) 1.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 V 0.32 C Shift Assignments>> C :: 173.184 CA :: 59.213 CB :: 32.937 CG1 :: 21.077 CG2 :: 19.008 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 :: 8.097 HA :: 4.379 HB :: 1.907 HG11 :: 0.760 HG12 :: 0.760 HG13 :: 0.760 HG21 :: 0.708 HG22 :: 0.708 HG23 :: 0.708 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 :: 116.262 Ave N Shift Values>> N :: 121.14(4.54) 1.N77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.62 D 0.16 C 0.08 F 0.04 Y 0.03 L 0.03 C Shift Assignments>> C :: 173.495 CA :: 51.762 CB :: 38.916 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 :: 8.501 HA :: 4.770 HB2 :: 2.685 HB3 :: 2.580 HD21 :: 7.501 HD22 :: 6.784 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 :: 122.516 ND2 :: 112.406 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.I78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 I 0.38 A 0.15 HN Overlap>> 1.K73 1.K73 C Shift Assignments>> CA :: 56.511 CB :: 39.304 CG1 :: 25.731 CG2 :: 17.424 CD1 :: 12.992 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 :: 8.371 HA :: 4.646 HB :: 1.843 HG12 :: 1.156 HG13 :: 1.548 HG21 :: 0.968 HG22 :: 0.968 HG23 :: 0.968 HD11 :: 0.881 HD12 :: 0.881 HD13 :: 0.881 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 :: 121.512 Ave N Shift Values>> N :: 121.46(4.28) 1.P79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.64 P 0.35 C Shift Assignments>> C :: 174.297 CA :: 62.722 CB :: 29.521 CG :: 25.702 CD :: 50.041 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 :: 4.480 HB2 :: 1.830 HB3 :: 1.789 HG2 :: 1.835 HG3 :: 1.196 HD2 :: 3.538 HD3 :: 3.261 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.Y80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.74 C 0.25 C Shift Assignments>> C :: 173.663 CA :: 55.417 CB :: 40.612 CD1 :: 132.338 CE1 :: 118.199 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 :: 6.644 HA :: 4.618 HB2 :: 3.063 HB3 :: 2.284 HD1 :: 6.943 HD2 :: 6.943 HE1 :: 6.891 HE2 :: 6.891 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 :: 116.989 Ave N Shift Values>> N :: 120.52(4.2) 1.K81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.36 R 0.15 C Shift Assignments>> C :: 176.272 CA :: 55.309 CB :: 31.811 CG :: 24.314 CD :: 28.252 CE :: 41.498 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 :: 8.606 HA :: 4.231 HB2 :: 1.652 HB3 :: 1.718 HG2 :: 1.299 HG3 :: 1.461 HD2 :: 1.653 HD3 :: 1.653 HE2 :: 2.972 HE3 :: 2.972 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 :: 121.539 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.91 I 0.06 A 0.01 C Shift Assignments>> C :: 172.742 CA :: 58.676 CB :: 34.050 CG1 :: 26.026 CG2 :: 17.221 CD1 :: 10.527 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 :: 8.940 HA :: 4.025 HB :: 2.135 HG12 :: 1.547 HG13 :: 1.547 HG21 :: 0.805 HG22 :: 0.805 HG23 :: 0.805 HD11 :: 0.815 HD12 :: 0.815 HD13 :: 0.815 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 :: 127.174 Ave N Shift Values>> N :: 121.46(4.28) 1.S83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.046 CA :: 55.316 CB :: 63.699 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.497 HA :: 4.758 HB2 :: 3.930 HB3 :: 3.395 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 :: 118.784 Ave N Shift Values>> N :: 116.28(3.52) 1.T84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.692 CA :: 64.220 CB :: 67.686 CG2 :: 21.908 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 :: 8.631 HA :: 3.978 HB :: 4.382 HG1 :: 4.760 HG21 :: 1.297 HG22 :: 1.297 HG23 :: 1.297 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 :: 116.928 Ave N Shift Values>> N :: 115.42(4.75) 1.T85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.11 C Shift Assignments>> C :: 174.704 CA :: 61.444 CB :: 68.307 CG2 :: 20.972 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 :: 7.981 HA :: 4.248 HB :: 4.411 HG1 :: 5.012 HG21 :: 1.170 HG22 :: 1.170 HG23 :: 1.170 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 :: 109.653 Ave N Shift Values>> N :: 115.42(4.75) 1.T86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 172.000 CA :: 63.570 CB :: 68.742 CG2 :: 21.336 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 :: 7.418 HA :: 3.914 HB :: 4.143 HG21 :: 1.050 HG22 :: 1.050 HG23 :: 1.050 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 :: 121.590 Ave N Shift Values>> N :: 115.42(4.75) 1.N87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.71 C 0.12 D 0.06 Y 0.03 F 0.03 M 0.01 L 0.01 C Shift Assignments>> C :: 175.972 CA :: 51.382 CB :: 37.789 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 :: 8.938 HA :: 4.654 HB2 :: 3.107 HB3 :: 2.799 HD21 :: 7.636 HD22 :: 7.096 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 :: 127.449 ND2 :: 112.091 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 M 0.22 N 0.14 Y 0.08 K 0.08 Q 0.06 F 0.04 I 0.01 C Shift Assignments>> C :: 174.764 CA :: 54.857 CB :: 36.004 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.042 HA :: 4.453 HB2 :: 3.190 HB3 :: 2.850 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 :: 125.416 Ave N Shift Values>> N :: 120.17(4.64) 1.N89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 C 0.18 Y 0.1 F 0.08 D 0.06 M 0.04 L 0.01 C Shift Assignments>> C :: 175.314 CA :: 53.932 CB :: 37.541 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 :: 8.472 HA :: 4.542 HB2 :: 2.827 HB3 :: 2.827 HD21 :: 7.586 HD22 :: 6.961 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 :: 114.833 ND2 :: 112.914 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.T90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.87 C 0.12 C Shift Assignments>> C :: 173.699 CA :: 60.755 CB :: 68.978 CG2 :: 20.848 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 :: 7.644 HA :: 4.391 HB :: 4.443 HG21 :: 1.164 HG22 :: 1.164 HG23 :: 1.164 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 :: 108.519 Ave N Shift Values>> N :: 115.42(4.75) 1.V91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.62 C 0.37 C Shift Assignments>> C :: 173.699 CA :: 62.118 CB :: 31.167 CG1 :: 20.579 CG2 :: 20.531 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 :: 7.091 HA :: 3.624 HB :: 1.837 HG11 :: 0.570 HG12 :: 0.570 HG13 :: 0.570 HG21 :: 0.406 HG22 :: 0.406 HG23 :: 0.406 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 :: 122.749 Ave N Shift Values>> N :: 121.14(4.54) 1.K92 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Unknown N Shifts: Consistent PRTL>> K 0.5 C 0.4 R 0.05 A 0.03 C Shift Assignments>> C :: 174.525 CA :: 54.395 CB :: 33.902 CG :: 23.517 CD :: 28.512 CE :: 41.519 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 :: 7.877 HA :: 4.614 HB2 :: 1.834 HB3 :: 1.715 HG2 :: 1.368 HG3 :: 1.368 HD2 :: 1.662 HD3 :: 1.662 HE2 :: 2.982 HE3 :: 2.982 HZ1 :: 7.892(U) HZ2 :: 7.892(U) HZ3 :: 7.892(U) 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 :: 123.507 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.51 Y 0.26 C 0.21 C Shift Assignments>> CA :: 59.588 CB :: 40.070 CD1 :: 131.271 CE1 :: 130.795 CZ :: 128.650 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 :: 8.149 HA :: 4.335 HB2 :: 3.069 HB3 :: 2.661 HD1 :: 7.107 HD2 :: 7.107 HE1 :: 7.250 HE2 :: 7.250 HZ :: 7.172 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 :: 128.187 Ave N Shift Values>> N :: 120.45(4.18) 2.PGM1 Overall Status: Residue type PGM not supported. ########################################################################### Overall Results: #Consistent: 91 #Clerical: 1 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 93 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 93 #Suspicious: 0 C Shift Results: #Consistent: 362 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 612 #Duplicate: 0 #Unknown: 3 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 97 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.N66 HB3 = 1.608(S), Expected = 2.75, Std = 0.3300, ChiSquare = 5.3896e-04 1.K92 HZ1 = 7.892(U) 1.K92 HZ2 = 7.892(U) 1.K92 HZ3 = 7.892(U)