Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.83 M 0.13 C 0.01 C Shift Assignments>> C :: 177.592 CA :: 52.788 CB :: 18.966 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> HA :: 4.112 HB1 :: 1.265 HB2 :: 1.265 HB3 :: 1.265 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 C 0.34 Q 0.09 K 0.01 C Shift Assignments>> C :: 175.441 CA :: 54.718 CB :: 32.150 CG :: 32.270 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 :: 8.349 HA :: 4.370 HB2 :: 1.950 HB3 :: 1.845 HG2 :: 2.427 HG3 :: 2.355 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 118.129 Ave N Shift Values>> N :: 120.09(3.57) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.29 L 0.14 F 0.06 C 0.05 Y 0.04 K 0.02 C Shift Assignments>> CA :: 52.519 CB :: 40.591 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 :: 8.056 HA :: 4.718 HB2 :: 2.634 HB3 :: 2.461 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 :: 123.081 Ave N Shift Values>> N :: 120.65(3.86) 1.P5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 176.991 CA :: 63.553 CB :: 31.831 CG :: 27.156 CD :: 50.515 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 :: 4.227 HB2 :: 2.142 HG2 :: 1.898 HG3 :: 1.755 HD2 :: 3.755 HD3 :: 3.624 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.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.31 K 0.11 Q 0.08 M 0.04 I 0.04 C Shift Assignments>> C :: 176.251 CA :: 56.892 CB :: 29.582 CG :: 36.090 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 :: 8.415 HA :: 3.991 HB2 :: 1.932 HB3 :: 1.746 HG2 :: 2.048 HG3 :: 1.943 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 :: 119.470 Ave N Shift Values>> N :: 120.67(3.48) 1.F7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.29 F 0.29 C 0.14 I 0.1 D 0.06 L 0.06 N 0.01 C Shift Assignments>> C :: 175.303 CA :: 57.948 CB :: 39.638 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.893 HA :: 4.443 HB2 :: 2.898 HB3 :: 2.848 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.350 Ave N Shift Values>> N :: 120.45(4.18) 1.Y8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.3 F 0.26 C 0.18 I 0.12 D 0.03 E 0.02 L 0.02 N 0.02 C Shift Assignments>> C :: 175.058 CA :: 57.948 CB :: 38.689 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 :: 7.948 HA :: 4.325 HB2 :: 2.836 HB3 :: 2.801 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.621 Ave N Shift Values>> N :: 120.52(4.2) 1.H9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 R 0.17 E 0.15 Q 0.15 C 0.14 M 0.09 K 0.07 C Shift Assignments>> C :: 174.642 CA :: 55.943 CB :: 30.321 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 :: 7.913 HA :: 4.352 HB2 :: 2.951 HB3 :: 2.881 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 :: 121.178 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.31 K 0.09 Q 0.08 M 0.08 I 0.02 C Shift Assignments>> C :: 176.320 CA :: 56.491 CB :: 29.976 CG :: 36.080 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 :: 8.194 HA :: 4.069 HB2 :: 1.830 HG2 :: 2.084 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 :: 122.371 Ave N Shift Values>> N :: 120.67(3.48) 1.R11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.5 C 0.37 K 0.05 G 0.05 HN Overlap>> 1.T29 1.T29 C Shift Assignments>> C :: 176.336 CA :: 56.029 CB :: 30.359 CG :: 26.913 CD :: 43.140 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 :: 8.353 HA :: 4.226 HB2 :: 1.751 HB3 :: 1.627 HG2 :: 1.473 HD2 :: 3.013 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 :: 122.148 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.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.38 K 0.06 G 0.04 C Shift Assignments>> C :: 176.556 CA :: 56.201 CB :: 30.352 CG :: 26.898 CD :: 43.134 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 :: 8.188 HA :: 4.226 HB2 :: 1.751 HB3 :: 1.627 HG2 :: 1.473 HD2 :: 3.013 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 :: 121.422 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.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.811 CA :: 45.092 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.299 HA2 :: 3.803 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.499 Ave N Shift Values>> N :: 109.67(3.87) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.583 CA :: 58.384 CB :: 64.034 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.183 HA :: 4.257 HB2 :: 3.555 HB3 :: 3.465 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 :: 115.871 Ave N Shift Values>> N :: 116.28(3.52) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.18 A 0.15 G 0.08 R 0.01 C Shift Assignments>> C :: 175.445 CA :: 53.538 CB :: 43.122 CG :: 26.260 CD1 :: 22.427 CD2 :: 24.528 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 :: 8.194 HA :: 4.084 HB2 :: 1.385 HB3 :: 0.780 HG :: 1.370 HD11 :: 0.447 HD12 :: 0.447 HD13 :: 0.447 HD21 :: 0.632 HD22 :: 0.632 HD23 :: 0.632 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 :: 122.821 Ave N Shift Values>> N :: 121.86(3.9) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.16 H 0.14 M 0.14 K 0.13 E 0.12 Q 0.07 V 0.02 C Shift Assignments>> C :: 177.587 CA :: 57.282 CB :: 31.458 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.009 HA :: 4.278 HB2 :: 3.511 HB3 :: 2.195 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 :: 122.780 Ave N Shift Values>> N :: 120.17(4.64) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.977 CA :: 61.666 CB :: 63.207 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.777 HA :: 4.083 HB2 :: 3.461 HB3 :: 2.987 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 :: 125.520 Ave N Shift Values>> N :: 116.28(3.52) 1.G18 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 :: 173.616 CA :: 46.108 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.061 HA2 :: 4.345 HA3 :: 3.844 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.671 Ave N Shift Values>> N :: 109.67(3.87) 1.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 R 0.15 K 0.13 H 0.13 E 0.12 M 0.12 Q 0.06 V 0.05 C Shift Assignments>> C :: 174.873 CA :: 58.186 CB :: 31.506 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.780 HA :: 4.753 HB2 :: 3.102 HB3 :: 2.198 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 :: 118.909 Ave N Shift Values>> N :: 120.17(4.64) 1.Q20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.42 Q 0.06 R 0.05 V 0.01 C Shift Assignments>> C :: 173.703 CA :: 57.357 CB :: 25.073 CG :: 33.723 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 :: 8.264 HA :: 3.871 HB2 :: 2.255 HG2 :: 2.183 HG3 :: 2.103 HE21 :: 7.140 HE22 :: 6.520 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 116.391 NE2 :: 112.111 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.57 C 0.41 A 0.01 C Shift Assignments>> CA :: 53.475 CB :: 32.410 CG :: 24.490 CD :: 28.030 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 :: 8.099 HA :: 4.890 HB2 :: 2.130 HB3 :: 1.915 HG2 :: 1.530 HG3 :: 1.425 HD2 :: 1.691 HD3 :: 1.641 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 :: 118.030 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> C :: 176.312 CA :: 63.020 CB :: 32.370 CG :: 27.613 CD :: 50.500 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 :: 4.310 HB2 :: 2.145 HB3 :: 1.629 HG2 :: 1.735 HG3 :: 1.960 HD2 :: 3.550 HD3 :: 3.700 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.I23 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> CA :: 60.540 CB :: 38.790 CG1 :: 26.510 CG2 :: 17.870 CD1 :: 14.560 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 :: 8.209 HA :: 3.961 HB :: 1.290 HG12 :: 1.107 HG13 :: -0.460(S) HG21 :: 0.505 HG22 :: 0.505 HG23 :: 0.505 HD11 :: 0.175 HD12 :: 0.175 HD13 :: 0.175 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 :: 123.081 Ave N Shift Values>> N :: 121.46(4.28) 1.T24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 174.380 CA :: 61.214 CB :: 69.372 CG2 :: 21.157 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>> HA :: 4.389 HB :: 4.192 HG21 :: 1.033 HG22 :: 1.033 HG23 :: 1.033 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) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.52 L 0.23 R 0.12 C 0.04 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 172.946 CA :: 44.514 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.037 HA2 :: 3.917 HA3 :: 3.803 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.552 Ave N Shift Values>> N :: 109.67(3.87) 1.R26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.4 K 0.08 G 0.05 C Shift Assignments>> C :: 175.004 CA :: 57.178 CB :: 30.683 CG :: 27.405 CD :: 43.245 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 :: 8.382 HA :: 4.031 HB2 :: 1.628 HG2 :: 1.575 HG3 :: 1.450 HD2 :: 3.077 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 :: 124.909 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.C27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 R 0.18 C 0.14 E 0.14 Q 0.13 M 0.11 K 0.08 C Shift Assignments>> C :: 173.463 CA :: 55.859 CB :: 30.724 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.374 HA :: 4.883 HB2 :: 2.672 HB3 :: 2.589 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 :: 118.331 Ave N Shift Values>> N :: 120.17(4.64) 1.I28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 C 0.45 C Shift Assignments>> C :: 174.727 CA :: 59.221 CB :: 39.812 CG1 :: 27.455 CG2 :: 16.305 CD1 :: 12.359 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 :: 8.734 HA :: 4.367 HB :: 1.417 HG12 :: 1.307 HG13 :: 0.986 HG21 :: 0.166 HG22 :: 0.166 HG23 :: 0.166 HD11 :: 0.700 HD12 :: 0.700 HD13 :: 0.700 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 :: 123.939 Ave N Shift Values>> N :: 121.46(4.28) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.84 C 0.14 HN Overlap>> 1.R11 1.R11 C Shift Assignments>> C :: 173.214 CA :: 60.119 CB :: 69.223 CG2 :: 20.718 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 :: 8.338 HA :: 5.015 HB :: 3.869 HG21 :: 0.922 HG22 :: 0.922 HG23 :: 0.922 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 :: 122.148 Ave N Shift Values>> N :: 115.42(4.75) 1.A30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 L 0.23 C 0.08 C Shift Assignments>> C :: 175.983 CA :: 51.623 CB :: 21.881 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.475 HA :: 4.333 HB1 :: 0.537 HB2 :: 0.537 HB3 :: 0.537 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.629 Ave N Shift Values>> N :: 123.23(3.54) 1.M31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 M 0.27 K 0.21 Q 0.15 R 0.01 C Shift Assignments>> C :: 174.798 CA :: 56.593 CB :: 30.445 CG :: 32.047 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 :: 9.215 HA :: 3.926 HB2 :: 2.247 HB3 :: 2.167 HG2 :: 2.497 HG3 :: 2.240 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 :: 117.522 Ave N Shift Values>> N :: 120.09(3.57) 1.A32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.55 M 0.42 C 0.01 C Shift Assignments>> C :: 175.984 CA :: 53.182 CB :: 16.991 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.513 HA :: 3.723 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 :: 114.332 Ave N Shift Values>> N :: 123.23(3.54) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.28 K 0.18 G 0.05 C Shift Assignments>> C :: 173.745 CA :: 54.994 CB :: 36.791 CG :: 25.002 CD :: 29.306 CE :: 42.800 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 :: 7.989 HA :: 4.309 HB2 :: 1.689 HB3 :: 1.414 HG2 :: 1.245 HG3 :: 1.405 HD2 :: 1.518 HD3 :: 1.388 HE2 :: 3.008 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.368 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.21 G 0.01 C Shift Assignments>> C :: 175.067 CA :: 54.391 CB :: 35.781 CG :: 25.298 CD :: 29.402 CE :: 42.173 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 :: 7.908 HA :: 5.040 HB2 :: 1.287 HB3 :: 1.207 HG2 :: 1.150 HD2 :: 1.276 HD3 :: 1.401 HE2 :: 2.674 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 :: 117.782 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.33 L 0.28 D 0.08 F 0.07 K 0.06 C 0.05 G 0.05 Y 0.04 C Shift Assignments>> C :: 178.375 CA :: 56.245 CB :: 43.380 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 :: 8.696 HA :: 5.573 HB2 :: 3.146 HB3 :: 2.203 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 :: 115.442 Ave N Shift Values>> N :: 120.45(4.18) 1.H36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 K 0.16 E 0.15 Q 0.14 H 0.13 R 0.11 I 0.06 M 0.02 L 0.01 C Shift Assignments>> CA :: 58.212 CB :: 29.093 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 :: 9.274 HA :: 4.598 HB2 :: 2.397 HB3 :: 3.205 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 :: 123.180 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.P37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 178.191 CA :: 66.475 CB :: 31.499 CG :: 28.186 CD :: 49.707 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 :: 3.966 HB2 :: 2.298 HB3 :: 1.875 HG2 :: 2.080 HG3 :: 1.600 HD2 :: 4.030 HD3 :: 3.785 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.E38 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.37 E 0.2 Q 0.17 K 0.12 I 0.07 R 0.03 C Shift Assignments>> C :: 175.842 CA :: 57.579 CB :: 27.565 CG :: 35.277 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 :: 9.939 HA :: 4.024 HB2 :: 1.800 HB3 :: 1.687 HG2 :: 1.953 HG3 :: 1.465(S) 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 :: 114.010 Ave N Shift Values>> N :: 120.67(3.48) 1.H39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.26 C 0.2 K 0.13 H 0.13 R 0.12 Q 0.08 E 0.03 P 0.02 C Shift Assignments>> C :: 173.098 CA :: 52.847 CB :: 32.386 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 :: 8.111 HA :: 4.973 HB2 :: 3.603 HB3 :: 3.203 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 :: 116.321 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.24 C 0.23 Y 0.13 N 0.12 M 0.09 F 0.08 K 0.02 I 0.02 D 0.01 C Shift Assignments>> C :: 171.974 CA :: 55.684 CB :: 36.875 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.413 HA :: 4.215 HB2 :: 2.947 HB3 :: 1.957 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 :: 125.830 Ave N Shift Values>> N :: 120.45(4.18) 1.V41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 A 0.17 V 0.01 C Shift Assignments>> C :: 173.398 CA :: 56.501 CB :: 35.217 CG1 :: 21.149 CG2 :: 17.495 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 :: 6.628 HA :: 4.623 HB :: 1.363 HG11 :: 0.411 HG12 :: 0.411 HG13 :: 0.411 HG21 :: 0.390 HG22 :: 0.390 HG23 :: 0.390 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 :: 113.940 Ave N Shift Values>> N :: 121.14(4.54) 1.C42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 E 0.14 R 0.14 H 0.12 K 0.08 V 0.08 Q 0.07 M 0.06 I 0.02 C Shift Assignments>> C :: 176.643 CA :: 59.236 CB :: 30.925 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.277 HA :: 3.732 HB2 :: 3.251 HB3 :: 2.648 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 :: 122.511 Ave N Shift Values>> N :: 120.17(4.64) 1.A43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.35 C 0.01 I 0.01 C Shift Assignments>> C :: 177.452 CA :: 53.990 CB :: 18.225 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.811 HA :: 3.898 HB1 :: 1.028 HB2 :: 1.028 HB3 :: 1.028 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 130.720 Ave N Shift Values>> N :: 123.23(3.54) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.31 Y 0.25 F 0.25 C 0.15 L 0.01 C Shift Assignments>> C :: 175.751 CA :: 60.428 CB :: 39.638 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 :: 9.131 HA :: 4.805 HB2 :: 4.050 HB3 :: 3.004 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 :: 120.502 Ave N Shift Values>> N :: 120.45(4.18) 1.C45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 V 0.16 K 0.13 R 0.1 M 0.09 H 0.08 E 0.07 Q 0.03 P 0.01 HN Overlap>> 1.Q64 1.Q64 C Shift Assignments>> C :: 176.172 CA :: 59.552 CB :: 32.145 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.668 HA :: 4.588 HB2 :: 3.205 HB3 :: 2.725 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 :: 119.061 Ave N Shift Values>> N :: 120.17(4.64) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.74 L 0.2 A 0.04 C Shift Assignments>> C :: 175.482 CA :: 56.721 CB :: 38.143 CG :: 27.199 CD1 :: 22.351 CD2 :: 24.918 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 :: 7.873 HA :: 4.049 HB2 :: 1.981 HB3 :: 1.510 HG :: 1.176 HD11 :: 0.664 HD12 :: 0.664 HD13 :: 0.664 HD21 :: 0.699 HD22 :: 0.699 HD23 :: 0.699 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 :: 118.050 Ave N Shift Values>> N :: 121.86(3.9) 1.K47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.42 R 0.09 C Shift Assignments>> C :: 176.205 CA :: 56.633 CB :: 33.279 CG :: 24.971 CD :: 29.271 CE :: 41.904 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 :: 8.162 HA :: 4.171 HB2 :: 1.919 HB3 :: 1.599 HG2 :: 1.425 HG3 :: 1.395 HD2 :: 1.655 HE2 :: 2.987 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 :: 121.220 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.28 C 0.27 K 0.25 E 0.09 R 0.05 M 0.02 I 0.01 C Shift Assignments>> C :: 175.898 CA :: 57.437 CB :: 28.558 CG :: 34.085 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 :: 8.411 HA :: 3.917 HB2 :: 1.923 HB3 :: 1.878 HG2 :: 2.323 HG3 :: 2.293 HE21 :: 7.400 HE22 :: 6.985 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 :: 121.740 NE2 :: 112.198 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L49 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.28 A 0.26 G 0.22 C 0.19 R 0.02 C Shift Assignments>> C :: 175.340 CA :: 53.096 CB :: 43.606 CG :: 25.621 CD1 :: 22.186 CD2 :: 25.940 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 :: 8.098 HA :: 4.292 HB2 :: 0.665 HB3 :: 0.605 HG :: 1.106 HD11 :: 0.510 HD12 :: 0.510 HD13 :: 0.510 HD21 :: -0.470(S) HD22 :: -0.470(S) HD23 :: -0.470(S) 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 :: 125.879 Ave N Shift Values>> N :: 121.86(3.9) 1.N50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.28 L 0.15 C 0.05 F 0.05 Y 0.03 K 0.03 HN Overlap>> 1.N65 1.N65 C Shift Assignments>> C :: 175.552 CA :: 51.974 CB :: 40.846 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 :: 8.159 HA :: 4.838 HB2 :: 2.901 HB3 :: 2.783 HD21 :: 7.665 HD22 :: 6.950 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 :: 116.981 ND2 :: 114.769 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> C :: 176.633 CA :: 59.010 CB :: 31.941 CG :: 24.742 CD :: 29.183 CE :: 41.986 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.085 HA :: 4.155 HB2 :: 1.819 HG2 :: 1.434 HD2 :: 1.663 HE2 :: 3.000 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 :: 122.478 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G52 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 :: 175.385 CA :: 45.325 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.681 HA2 :: 4.123 HA3 :: 3.912 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.330 Ave N Shift Values>> N :: 109.67(3.87) 1.T53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.85 C 0.13 C Shift Assignments>> C :: 173.964 CA :: 60.678 CB :: 70.103 CG2 :: 21.651 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 :: 7.593 HA :: 4.596 HB :: 4.415 HG21 :: 1.054 HG22 :: 1.054 HG23 :: 1.054 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 :: 107.968 Ave N Shift Values>> N :: 115.42(4.75) 1.F54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.22 K 0.21 D 0.18 F 0.13 Y 0.09 C 0.06 R 0.04 N 0.02 C Shift Assignments>> C :: 172.945 CA :: 56.023 CB :: 41.609 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.421 HA :: 4.999 HB2 :: 2.932 HB3 :: 2.861 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 :: 120.159 Ave N Shift Values>> N :: 120.45(4.18) 1.K55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.61 K 0.18 A 0.14 R 0.03 C Shift Assignments>> C :: 174.406 CA :: 52.812 CB :: 34.908 CG :: 23.379 CD :: 27.100 CE :: 41.369 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.203 HA :: 4.112 HB2 :: 1.036 HB3 :: 0.758(S) HG2 :: 0.678 HG3 :: 0.828 HD2 :: 1.025 HD3 :: 0.910 HE2 :: 2.335 HE3 :: 2.230(S) 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 :: 121.360 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 M 0.33 E 0.25 Q 0.02 C Shift Assignments>> C :: 175.847 CA :: 54.654 CB :: 32.097 CG :: 36.184 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 :: 8.233 HA :: 5.297 HB2 :: 1.944 HB3 :: 1.874 HG2 :: 2.134 HG3 :: 2.089 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 :: 121.620 Ave N Shift Values>> N :: 120.67(3.48) 1.Q57 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.44 C 0.42 K 0.08 Q 0.04 C Shift Assignments>> C :: 175.374 CA :: 56.352 CB :: 31.540 CG :: 31.260 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 :: 9.090 HA :: 4.253 HB2 :: 1.222(S) HB3 :: 0.570(S) HG2 :: 1.518 HG3 :: 1.468 HE21 :: 6.695 HE22 :: 6.570 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 :: 123.762 NE2 :: 109.780 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.29 C 0.21 E 0.16 Y 0.09 M 0.08 F 0.06 D 0.02 K 0.01 I 0.01 C Shift Assignments>> C :: 173.791 CA :: 54.385 CB :: 36.934 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 :: 9.403 HA :: 4.225 HB2 :: 2.957 HB3 :: 2.743 HD21 :: 7.615 HD22 :: 6.905 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 :: 126.688 ND2 :: 112.730 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 F 0.19 Y 0.17 L 0.15 C 0.09 N 0.09 K 0.03 I 0.02 C Shift Assignments>> C :: 174.434 CA :: 55.791 CB :: 40.202 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 :: 9.090 HA :: 4.171 HB2 :: 2.959 HB3 :: 2.673 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 :: 111.360 Ave N Shift Values>> N :: 120.65(3.86) 1.K60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.32 R 0.12 G 0.03 C Shift Assignments>> CA :: 53.047 CB :: 34.935 CG :: 24.980 CD :: 28.980 CE :: 42.390 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 :: 7.810 HA :: 4.782 HB2 :: 1.868 HB3 :: 1.363 HG2 :: 1.665 HG3 :: 1.514 HD2 :: 1.670 HE2 :: 3.022 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 :: 118.710 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.81 P 0.18 C Shift Assignments>> C :: 174.106 CA :: 60.908 CB :: 31.927 CG :: 25.151 CD :: 49.582 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 :: 5.130 HB2 :: 1.616 HB3 :: 1.064 HG2 :: 2.131 HG3 :: 1.411 HD2 :: 3.611 HD3 :: 3.526 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.Y62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.32 L 0.28 G 0.13 F 0.07 C 0.07 D 0.04 Y 0.04 K 0.02 C Shift Assignments>> C :: 175.951 CA :: 56.805 CB :: 43.914 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.980 HA :: 5.711 HB2 :: 3.388 HB3 :: 2.671 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 115.838 Ave N Shift Values>> N :: 120.52(4.2) 1.C63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 C 0.16 E 0.16 H 0.16 Q 0.11 M 0.09 K 0.09 V 0.01 I 0.01 C Shift Assignments>> C :: 175.444 CA :: 57.383 CB :: 30.749 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.713 HA :: 4.828 HB2 :: 3.397 HB3 :: 2.803 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 :: 120.250 Ave N Shift Values>> N :: 120.17(4.64) 1.Q64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.22 Q 0.21 R 0.08 E 0.03 I 0.03 M 0.01 P 0.01 HN Overlap>> 1.C45 1.C45 C Shift Assignments>> C :: 177.637 CA :: 59.544 CB :: 28.152 CG :: 33.661 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 :: 8.747 HA :: 3.839 HB2 :: 2.022 HG2 :: 2.317 HE21 :: 7.305 HE22 :: 6.805 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 :: 119.070 NE2 :: 110.981 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 F 0.23 C 0.18 N 0.07 D 0.07 I 0.06 L 0.04 E 0.03 M 0.01 HN Overlap>> 1.N50 1.N50 C Shift Assignments>> C :: 178.124 CA :: 56.839 CB :: 38.591 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 :: 8.159 HA :: 4.398 HB2 :: 2.920 HB3 :: 2.812 HD21 :: 7.770 HD22 :: 6.940 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 :: 116.981 ND2 :: 113.671 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 C 0.18 V 0.17 P 0.14 C Shift Assignments>> C :: 176.682 CA :: 65.037 CB :: 29.266 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.191 HA :: 3.772 HB2 :: 3.198 HB3 :: 2.885 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 :: 124.831 Ave N Shift Values>> N :: 120.17(4.64) 1.F67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 F 0.2 Y 0.19 C 0.15 C Shift Assignments>> C :: 177.020 CA :: 61.524 CB :: 39.655 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 :: 8.717 HA :: 3.770 HB2 :: 3.093 HB3 :: 2.950 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.391 Ave N Shift Values>> N :: 120.45(4.18) 1.L68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.4 R 0.03 G 0.01 C Shift Assignments>> C :: 178.841 CA :: 57.582 CB :: 42.135 CG :: 27.086 CD1 :: 23.475 CD2 :: 24.867 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 :: 7.758 HA :: 3.893 HB2 :: 1.791 HB3 :: 1.480 HG :: 1.800 HD11 :: 0.893 HD12 :: 0.893 HD13 :: 0.893 HD21 :: 0.868 HD22 :: 0.868 HD23 :: 0.868 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 :: 117.060 Ave N Shift Values>> N :: 121.86(3.9) 1.K69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> C :: 178.212 CA :: 58.141 CB :: 32.603 CG :: 24.442 CD :: 28.937 CE :: 41.827 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 :: 7.237 HA :: 3.762 HB2 :: 1.643 HB3 :: 1.522 HG2 :: 1.244 HG3 :: 1.150 HD2 :: 1.426 HE2 :: 2.794 HE3 :: 2.724 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 :: 116.870 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L70 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.47 L 0.38 A 0.12 R 0.01 C Shift Assignments>> C :: 178.999 CA :: 56.201 CB :: 41.470 CG :: 26.319 CD1 :: 21.371 CD2 :: 24.933 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 :: 7.809 HA :: 3.536 HB2 :: 0.255(S) HB3 :: -0.485(S) HG :: 0.888 HD11 :: -0.045 HD12 :: -0.045 HD13 :: -0.045 HD21 :: -0.049 HD22 :: -0.049 HD23 :: -0.049 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 :: 116.610 Ave N Shift Values>> N :: 121.86(3.9) 1.F71 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> Y 0.26 F 0.25 C 0.14 D 0.12 L 0.08 N 0.06 I 0.05 C Shift Assignments>> C :: 175.155 CA :: 56.691 CB :: 39.397 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.250 HA :: 4.654 HB2 :: 2.834 HB3 :: 1.596(S) 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 :: 113.960 Ave N Shift Values>> N :: 120.45(4.18) 1.C72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 E 0.15 K 0.13 H 0.11 Q 0.11 R 0.11 I 0.1 M 0.02 V 0.02 C Shift Assignments>> CA :: 59.280 CB :: 29.449 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.854 HA :: 4.350 HB2 :: 3.000 HB3 :: 2.885 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 :: 122.218 Ave N Shift Values>> N :: 120.17(4.64) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 65 #Clerical: 0 #Suspicious: 7 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 71 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 72 #Suspicious: 0 C Shift Results: #Consistent: 276 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 409 #Duplicate: 0 #Unknown: 0 #Suspicious: 12 #Anomalous: 0 N Shift Results: #Consistent: 72 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I23 HG13 = -0.460(S), Expected = 1.19, Std = 0.4100, ChiSquare = 5.7123e-05 1.E38 HG3 = 1.465(S), Expected = 2.25, Std = 0.2200, ChiSquare = 3.5947e-04 1.L49 HD21 = -0.470(S), Expected = 0.73, Std = 0.2900, ChiSquare = 3.5045e-05 1.L49 HD22 = -0.470(S), Expected = 0.73, Std = 0.2900, ChiSquare = 3.5045e-05 1.L49 HD23 = -0.470(S), Expected = 0.73, Std = 0.2900, ChiSquare = 3.5045e-05 1.K55 HB3 = 0.758(S), Expected = 1.74, Std = 0.2700, ChiSquare = 2.7579e-04 1.K55 HE3 = 2.230(S), Expected = 2.91, Std = 0.2000, ChiSquare = 6.7386e-04 1.Q57 HB2 = 1.222(S), Expected = 2.05, Std = 0.2500, ChiSquare = 9.2632e-04 1.Q57 HB3 = 0.570(S), Expected = 2.02, Std = 0.2800, ChiSquare = 2.2359e-07 1.L70 HB2 = 0.255(S), Expected = 1.61, Std = 0.3400, ChiSquare = 6.7397e-05 1.L70 HB3 = -0.485(S), Expected = 1.52, Std = 0.3600, ChiSquare = 2.5555e-08 1.F71 HB3 = 1.596(S), Expected = 2.93, Std = 0.4000, ChiSquare = 8.5299e-04