Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.T1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 63.110 CB :: 69.516 CG2 :: 21.694 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 :: 3.907 HB :: 3.744 HG21 :: 0.781 HG22 :: 0.781 HG23 :: 0.781 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.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 A 0.23 C 0.15 G 0.04 R 0.01 C Shift Assignments>> C :: 175.379 CA :: 53.419 CB :: 42.760 CG :: 26.185 CD1 :: 25.037 CD2 :: 21.878 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 7.948 HA :: 4.037 HB2 :: 1.509 HB3 :: 0.574 HG :: 1.494 HD11 :: 0.773 HD12 :: 0.773 HD13 :: 0.773 HD21 :: 0.580 HD22 :: 0.580 HD23 :: 0.580 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.588 Ave N Shift Values>> N :: 121.86(3.9) 1.Y3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.42 F 0.31 C 0.21 G 0.04 C Shift Assignments>> C :: 174.240 CA :: 57.122 CB :: 42.671 CD2 :: 133.100 CE2 :: 118.173 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 :: 8.325 HA :: 4.859 HB2 :: 3.056 HB3 :: 1.973 HD1 :: 7.069 HD2 :: 7.069 HE1 :: 6.685 HE2 :: 6.685 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 :: 120.500 Ave N Shift Values>> N :: 120.52(4.2) 1.C4 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.21 W 0.17 E 0.11 I 0.09 R 0.09 H 0.08 Q 0.06 K 0.06 V 0.06 M 0.02 C Shift Assignments>> C :: 174.113 CA :: 60.082 CB :: 29.992 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.140 HA :: 3.217 HB2 :: 2.270 HB3 :: 4.513(S) 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 :: 115.156 Ave N Shift Values>> N :: 120.17(4.64) 1.F5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.48 C 0.29 F 0.21 C Shift Assignments>> C :: 178.315 CA :: 59.592 CB :: 38.649 CD2 :: 131.738 CE2 :: 130.104 CZ :: 131.793 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 :: 8.041 HA :: 3.771 HB2 :: 3.103 HB3 :: 3.103 HD1 :: 7.219 HD2 :: 7.219 HE1 :: 7.104 HE2 :: 7.104 HZ :: 7.380 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 :: 125.237 Ave N Shift Values>> N :: 120.45(4.18) 1.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 W 0.16 E 0.13 K 0.11 H 0.1 Q 0.1 R 0.09 I 0.07 M 0.02 V 0.01 C Shift Assignments>> C :: 174.749 CA :: 59.028 CB :: 29.453 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.298 HA :: 4.493 HB2 :: 3.153 HB3 :: 2.892 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 :: 117.426 Ave N Shift Values>> N :: 120.17(4.64) 1.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 Q 0.31 K 0.14 R 0.13 E 0.05 C Shift Assignments>> C :: 173.816 CA :: 55.861 CB :: 27.155 CG :: 34.126 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.641 HA :: 3.901 HB2 :: 2.221 HB3 :: 1.962 HG2 :: 2.224 HG3 :: 2.224 HE21 :: 7.052 HE22 :: 7.847 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 :: 119.767 NE2 :: 115.788 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 G 0.43 R 0.01 C Shift Assignments>> C :: 176.249 CA :: 55.006 CB :: 36.452 CG :: 27.084 CD :: 44.218 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.989 HA :: 4.874 HB2 :: 2.073 HB3 :: 2.073 HG2 :: 1.867 HG3 :: 1.761 HD2 :: 3.295 HD3 :: 3.076 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.142 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.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 V 0.28 C Shift Assignments>> C :: 176.016 CA :: 61.340 CB :: 32.878 CG1 :: 21.769 CG2 :: 17.756 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 :: 7.898 HA :: 4.540 HB :: 2.537 HG11 :: 1.008 HG12 :: 1.008 HG13 :: 1.008 HG21 :: 0.947 HG22 :: 0.947 HG23 :: 0.947 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 112.689 Ave N Shift Values>> N :: 121.14(4.54) 1.S10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.254 CA :: 59.148 CB :: 63.231 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.652 HA :: 4.001 HB2 :: 3.555 HB3 :: 3.555 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 :: 114.642 Ave N Shift Values>> N :: 116.28(3.52) 1.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.44 F 0.35 C 0.2 C Shift Assignments>> C :: 174.431 CA :: 57.609 CB :: 39.959 CD2 :: 132.745 CE2 :: 129.188 CZ :: 130.431 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 :: 7.301 HA :: 4.607 HB2 :: 3.212 HB3 :: 2.933 HD1 :: 6.993 HD2 :: 6.993 HE1 :: 6.730 HE2 :: 6.730 HZ :: 6.846 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 :: 119.930 Ave N Shift Values>> N :: 120.45(4.18) 1.G12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.193 CA :: 45.619 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.615 HA2 :: 3.842 HA3 :: 3.740 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.767 Ave N Shift Values>> N :: 109.67(3.87) 1.E13 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.36 E 0.33 K 0.11 Q 0.09 I 0.06 R 0.01 C Shift Assignments>> C :: 176.178 CA :: 56.180 CB :: 27.966 CG :: 36.073 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 :: 8.209 HA :: 3.964 HB2 :: 0.812(S) HB3 :: 0.413(S) HG2 :: 1.859 HG3 :: 1.802 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 :: 121.866 Ave N Shift Values>> N :: 120.67(3.48) 1.M14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.35 C 0.34 E 0.23 Q 0.05 C Shift Assignments>> C :: 174.696 CA :: 53.308 CB :: 35.941 CG :: 31.553 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 :: 8.216 HA :: 5.404 HB2 :: 1.741 HB3 :: 1.568 HG2 :: 2.135 HG3 :: 1.960 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 122.508 Ave N Shift Values>> N :: 120.09(3.57) 1.V15 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.89 V 0.08 A 0.01 C Shift Assignments>> CA :: 58.706 CB :: 35.196 CG1 :: 20.950 CG2 :: 17.995 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>> HA :: 4.664 HB :: 1.466 HG11 :: 0.257 HG12 :: 0.257 HG13 :: 0.257 HG21 :: -0.157(S) HG22 :: -0.157(S) HG23 :: -0.157(S) 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) 1.A16 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.91 M 0.07 C Shift Assignments>> C :: 176.645 CA :: 49.899 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 :: 7.980 HA :: 4.482 HB1 :: 0.107(S) HB2 :: 0.107(S) HB3 :: 0.107(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.23 Ave N Shift Values>> N :: 123.23(3.54) 1.C17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 V 0.15 K 0.14 Q 0.09 M 0.09 W 0.07 R 0.06 H 0.05 E 0.03 C Shift Assignments>> C :: 176.963 CA :: 59.436 CB :: 33.071 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.236 HA :: 4.704 HB2 :: 3.383 HB3 :: 3.163 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.507 Ave N Shift Values>> N :: 120.17(4.64) 1.D18 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.21 K 0.19 D 0.18 F 0.15 Y 0.12 C 0.06 R 0.02 N 0.02 I 0.01 C Shift Assignments>> C :: 176.136 CA :: 56.231 CB :: 41.347 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 :: 8.884 HA :: 4.683 HB2 :: 2.500 HB3 :: 1.683(S) 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 :: 128.517 Ave N Shift Values>> N :: 120.65(3.86) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 L 0.28 G 0.07 D 0.06 F 0.05 C 0.03 K 0.03 Y 0.03 C Shift Assignments>> CA :: 43.383 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.294 HA2 :: 4.215 HA3 :: 4.143 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 119.962 Ave N Shift Values>> N :: 109.67(3.87) 1.P20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 177.128 CA :: 64.238 CB :: 32.150 CG :: 27.258 CD :: 51.144 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 :: 4.346 HB2 :: 2.297 HB3 :: 1.893 HG2 :: 2.048 HG3 :: 1.953 HD2 :: 3.890 HD3 :: 3.995 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.N21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.58 D 0.2 C 0.07 L 0.05 F 0.04 Y 0.03 C Shift Assignments>> C :: 174.339 CA :: 51.697 CB :: 39.282 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 :: 8.817 HA :: 4.895 HB2 :: 2.839 HB3 :: 2.459 HD21 :: 6.801 HD22 :: 7.592 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.169 ND2 :: 113.691 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.36 V 0.29 C 0.17 I 0.07 W 0.04 R 0.01 C Shift Assignments>> C :: 177.191 CA :: 63.177 CB :: 30.857 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.180 HA :: 3.558 HB2 :: 3.062 HB3 :: 2.598 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.449 Ave N Shift Values>> N :: 120.17(4.64) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.44 R 0.09 C Shift Assignments>> C :: 177.282 CA :: 58.476 CB :: 32.525 CG :: 24.775 CD :: 29.056 CE :: 41.964 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 :: 8.599 HA :: 3.892 HB2 :: 1.113 HB3 :: 1.113 HG2 :: 1.135 HG3 :: 0.986 HD2 :: 1.504 HD3 :: 1.504 HE2 :: 2.856 HE3 :: 2.856 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 :: 128.071 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.67 C 0.32 C Shift Assignments>> C :: 177.944 CA :: 58.352 CB :: 40.137 CD1 :: 133.726 CE1 :: 118.007 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 :: 8.000 HA :: 4.717 HB2 :: 2.504 HB3 :: 2.439 HD1 :: 7.156 HD2 :: 7.156 HE1 :: 6.976 HE2 :: 6.976 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 118.447 Ave N Shift Values>> N :: 120.52(4.2) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 C 0.4 E 0.03 C Shift Assignments>> C :: 175.841 CA :: 63.429 CB :: 30.123 CG :: 37.282 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 :: 8.893 HA :: 3.808 HB2 :: 2.192 HB3 :: 2.549 HG2 :: 2.033 HG3 :: 1.955 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.160 Ave N Shift Values>> N :: 120.67(3.48) 1.W26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 W 0.4 C Shift Assignments>> C :: 174.811 CA :: 55.906 CB :: 32.992 CD1 :: 126.430 CE3 :: 124.438 CZ2 :: 114.631 CZ3 :: 119.830 CH2 :: 122.150 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.858 HA :: 5.290 HB2 :: 2.499 HB3 :: 2.243 HD1 :: 6.858 HE1 :: 9.946 HE3 :: 7.072 HZ2 :: 7.331 HZ3 :: 6.863 HH2 :: 6.840 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.482 NE1 :: 128.779 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.F27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.39 Y 0.37 C 0.18 G 0.03 C Shift Assignments>> C :: 176.072 CA :: 56.114 CB :: 42.586 CD2 :: 132.555 CE2 :: 132.167 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 :: 9.214 HA :: 4.657 HB2 :: 3.043 HB3 :: 2.626 HD1 :: 7.475 HD2 :: 7.475 HE1 :: 7.748 HE2 :: 7.748 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 :: 116.496 Ave N Shift Values>> N :: 120.45(4.18) 1.H28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.34 W 0.33 C 0.32 C Shift Assignments>> C :: 178.067 CA :: 57.861 CB :: 30.169 CD2 :: 118.950 CE1 :: 137.893 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 :: 8.425 HA :: 4.801 HB2 :: 3.522 HB3 :: 4.010 HD2 :: 6.533 HE1 :: 7.341 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 :: 121.988 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Y29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 Y 0.22 C Shift Assignments>> C :: 178.897 CA :: 61.305 CB :: 36.633 CD1 :: 130.594 CE1 :: 117.531 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 :: 8.506 HA :: 3.881 HB2 :: 3.217 HB3 :: 2.954 HD1 :: 6.497 HD2 :: 6.497 HE1 :: 6.174 HE2 :: 6.174 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 :: 125.011 Ave N Shift Values>> N :: 120.52(4.2) 1.D30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.22 L 0.13 D 0.11 C 0.1 K 0.07 I 0.04 N 0.01 C Shift Assignments>> C :: 179.220 CA :: 57.333 CB :: 40.576 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 :: 9.037 HA :: 4.615 HB2 :: 2.751 HB3 :: 2.751 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 114.145 Ave N Shift Values>> N :: 120.65(3.86) 1.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.25 C 0.23 V 0.18 P 0.15 W 0.08 E 0.02 R 0.01 H 0.01 K 0.01 C Shift Assignments>> C :: 176.843 CA :: 62.814 CB :: 29.902 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.340 HA :: 4.220 HB2 :: 3.296 HB3 :: 3.253 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 :: 118.455 Ave N Shift Values>> N :: 120.17(4.64) 1.V32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.84 V 0.15 C Shift Assignments>> C :: 174.240 CA :: 60.181 CB :: 31.314 CG1 :: 22.990 CG2 :: 18.044 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 :: 7.204 HA :: 4.723 HB :: 2.805 HG11 :: 1.095 HG12 :: 1.095 HG13 :: 1.095 HG21 :: 0.733 HG22 :: 0.733 HG23 :: 0.733 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 :: 106.597 Ave N Shift Values>> N :: 121.14(4.54) 1.N33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.31 C 0.19 E 0.12 Y 0.12 F 0.09 M 0.05 D 0.04 L 0.01 I 0.01 K 0.01 C Shift Assignments>> C :: 174.226 CA :: 54.582 CB :: 37.360 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.689 HA :: 4.378 HB2 :: 3.094 HB3 :: 2.719 HD21 :: 6.793 HD22 :: 7.508 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 :: 116.291 ND2 :: 112.257 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 G 0.23 C 0.19 A 0.04 R 0.02 C Shift Assignments>> C :: 177.013 CA :: 54.242 CB :: 44.055 CG :: 26.307 CD1 :: 23.243 CD2 :: 25.306 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 :: 7.964 HA :: 4.398 HB2 :: 0.762 HB3 :: 0.547 HG :: 1.157 HD11 :: 0.427 HD12 :: 0.427 HD13 :: 0.427 HD21 :: -0.193 HD22 :: -0.193 HD23 :: -0.193 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 :: 118.583 Ave N Shift Values>> N :: 121.86(3.9) 1.K35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.37 R 0.09 C Shift Assignments>> C :: 175.527 CA :: 55.595 CB :: 34.121 CG :: 24.686 CD :: 28.592 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 :: 8.724 HA :: 4.426 HB2 :: 1.913 HB3 :: 1.664 HG2 :: 1.390 HG3 :: 1.334 HD2 :: 1.608 HD3 :: 1.608 HE2 :: 2.961 HE3 :: 2.916 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 :: 119.435 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 Q 0.23 M 0.21 E 0.17 K 0.1 C Shift Assignments>> CA :: 53.258 CB :: 30.332 CG :: 34.983 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.457 HA :: 4.803 HB2 :: 2.042 HB3 :: 1.857 HG2 :: 2.080 HG3 :: 1.998 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.177 Ave N Shift Values>> N :: 120.67(3.48) 1.P37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.5 P 0.49 C Shift Assignments>> CA :: 61.331 CB :: 30.980 CG :: 27.719 CD :: 50.488 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 :: 4.474 HB2 :: 2.284 HB3 :: 1.728 HG2 :: 2.084 HG3 :: 2.084 HD2 :: 3.869 HD3 :: 3.621 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.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.7 C 0.29 C Shift Assignments>> C :: 176.772 CA :: 62.673 CB :: 32.154 CG :: 27.472 CD :: 50.289 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 :: 4.325 HB2 :: 2.206 HB3 :: 1.894 HG2 :: 1.700 HG3 :: 1.465 HD2 :: 3.451 HD3 :: 3.337 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.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.36 R 0.16 C Shift Assignments>> C :: 176.730 CA :: 56.086 CB :: 32.547 CG :: 24.938 CD :: 28.865 CE :: 42.117 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 :: 8.582 HA :: 4.299 HB2 :: 1.812 HB3 :: 1.705 HG2 :: 1.462 HG3 :: 1.377 HD2 :: 1.636 HD3 :: 1.636 HE2 :: 2.961 HE3 :: 2.961 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 :: 122.454 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.18 R 0.06 C 0.03 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.420 CA :: 44.793 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.033 HA2 :: 3.957 HA3 :: 3.957 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.981 Ave N Shift Values>> N :: 109.67(3.87) 1.T41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 173.978 CA :: 62.105 CB :: 70.480 CG2 :: 22.157 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>> H :: 7.999 HA :: 4.167 HB :: 3.848 HG21 :: 1.039 HG22 :: 1.039 HG23 :: 1.039 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 :: 116.671 Ave N Shift Values>> N :: 115.42(4.75) 1.W42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 W 0.43 C Shift Assignments>> C :: 172.019 CA :: 59.469 CB :: 31.310 CD1 :: 125.943 CE3 :: 122.313 CZ2 :: 112.836 CZ3 :: 120.679 CH2 :: 122.411 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 9.193 HA :: 4.316 HB2 :: 3.086 HB3 :: 2.735 HD1 :: 7.199 HE1 :: 9.782 HE3 :: 7.353 HZ2 :: 6.971 HZ3 :: 6.317 HH2 :: 5.943 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 127.611 NE1 :: 128.220 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Y43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.43 F 0.35 C 0.2 G 0.01 C Shift Assignments>> C :: 173.605 CA :: 54.381 CB :: 41.766 CD2 :: 132.882 CE2 :: 117.682 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 :: 6.701 HA :: 5.058 HB2 :: 2.331 HB3 :: 2.036 HD1 :: 6.715 HD2 :: 6.715 HE1 :: 6.495 HE2 :: 6.495 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 :: 123.004 Ave N Shift Values>> N :: 120.52(4.2) 1.C44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.15 Q 0.14 W 0.13 E 0.13 C 0.12 H 0.12 R 0.1 I 0.03 M 0.02 L 0.01 C Shift Assignments>> CA :: 57.264 CB :: 29.034 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.180 HA :: 3.652 HB2 :: 2.350 HB3 :: 1.845 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 :: 126.052 Ave N Shift Values>> N :: 120.17(4.64) 1.P45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.14 C Shift Assignments>> C :: 178.125 CA :: 65.305 CB :: 32.255 CG :: 27.842 CD :: 49.653 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 :: 4.031 HB2 :: 2.371 HB3 :: 1.868 HG2 :: 2.117 HG3 :: 2.037 HD2 :: 3.611 HD3 :: 3.512 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.E46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 E 0.25 M 0.07 I 0.05 C Shift Assignments>> C :: 178.032 CA :: 58.372 CB :: 31.390 CG :: 37.778 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 :: 8.123 HA :: 4.230 HB2 :: 2.228 HB3 :: 2.228 HG2 :: 2.475 HG3 :: 2.298 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 :: 116.083 Ave N Shift Values>> N :: 120.67(3.48) 1.C47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.27 P 0.26 C 0.21 W 0.08 I 0.07 R 0.02 E 0.02 H 0.01 K 0.01 C Shift Assignments>> C :: 175.782 CA :: 62.290 CB :: 30.916 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.259 HA :: 3.961 HB2 :: 2.929 HB3 :: 2.596 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.034 Ave N Shift Values>> N :: 120.17(4.64) 1.K48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.43 R 0.1 C Shift Assignments>> C :: 175.457 CA :: 57.066 CB :: 32.513 CG :: 24.376 CD :: 29.241 CE :: 41.960 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 :: 7.513 HA :: 3.546 HB2 :: 1.477 HB3 :: 1.477 HG2 :: 1.131 HG3 :: 1.087 HD2 :: 1.417 HD3 :: 1.417 HE2 :: 2.789 HE3 :: 2.789 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 :: 118.837 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> CA :: 61.024 CB :: 38.645 CG1 :: 26.791 CG2 :: 17.456 CD1 :: 12.939 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 :: 7.508 HA :: 3.998 HB :: 1.680 HG12 :: 1.247 HG13 :: 0.933 HG21 :: 0.731 HG22 :: 0.731 HG23 :: 0.731 HD11 :: 0.691 HD12 :: 0.691 HD13 :: 0.691 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 :: 122.501 Ave N Shift Values>> N :: 121.46(4.28) 1.E50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.38 M 0.13 I 0.02 Q 0.02 K 0.01 C Shift Assignments>> CA :: 57.926 CB :: 31.166 CG :: 36.549 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 7.699 HA :: 3.976 HB2 :: 1.893 HB3 :: 1.770 HG2 :: 2.083 HG3 :: 2.083 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.67 Ave N Shift Values>> N :: 120.67(3.48) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 45 #Clerical: 0 #Suspicious: 5 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 50 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 50 #Suspicious: 0 C Shift Results: #Consistent: 213 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 330 #Duplicate: 0 #Unknown: 0 #Suspicious: 10 #Anomalous: 0 N Shift Results: #Consistent: 49 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.C4 HB3 = 4.513(S), Expected = 2.89, Std = 0.4600, ChiSquare = 4.1830e-04 1.E13 HB2 = 0.812(S), Expected = 2.02, Std = 0.2100, ChiSquare = 8.7995e-09 1.E13 HB3 = 0.413(S), Expected = 1.99, Std = 0.2300, ChiSquare = 7.0557e-12 1.V15 HG21 = -0.157(S), Expected = 0.80, Std = 0.2800, ChiSquare = 6.3116e-04 1.V15 HG22 = -0.157(S), Expected = 0.80, Std = 0.2800, ChiSquare = 6.3116e-04 1.V15 HG23 = -0.157(S), Expected = 0.80, Std = 0.2800, ChiSquare = 6.3116e-04 1.A16 HB1 = 0.107(S), Expected = 1.35, Std = 0.2600, ChiSquare = 1.7463e-06 1.A16 HB2 = 0.107(S), Expected = 1.35, Std = 0.2600, ChiSquare = 1.7463e-06 1.A16 HB3 = 0.107(S), Expected = 1.35, Std = 0.2600, ChiSquare = 1.7463e-06 1.D18 HB3 = 1.683(S), Expected = 2.66, Std = 0.2800, ChiSquare = 4.8431e-04