Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.55 G 0.19 D 0.1 C 0.07 K 0.04 I 0.01 C Shift Assignments>> CA :: 43.549 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.719 HA3 :: 3.677 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.H2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.35 W 0.34 C 0.3 C Shift Assignments>> CA :: 56.336 CB :: 31.247 CD2 :: 119.581 CE1 :: 138.451 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>> HA :: 4.607 HB2 :: 3.028 HB3 :: 2.965 HD2 :: 6.948 HE1 :: 7.809 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) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 C 0.35 A 0.12 C Shift Assignments>> C :: 174.660 CA :: 55.490 CB :: 33.001 CG :: 31.791 CE :: 16.890 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 :: 8.422 HA :: 4.404 HB2 :: 1.956 HB3 :: 1.924 HG2 :: 2.452 HG3 :: 2.410 HE1 :: 2.029 HE2 :: 2.029 HE3 :: 2.029 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 :: 122.745 Ave N Shift Values>> N :: 120.09(3.57) 1.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.66 C 0.33 C Shift Assignments>> C :: 175.052 CA :: 62.239 CB :: 32.683 CG1 :: 21.154 CG2 :: 20.763 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 :: 8.349 HA :: 4.063 HB :: 1.954 HG11 :: 0.873 HG12 :: 0.873 HG13 :: 0.873 HG21 :: 0.889 HG22 :: 0.889 HG23 :: 0.889 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 :: 123.124 Ave N Shift Values>> N :: 121.14(4.54) 1.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 175.245 CA :: 61.611 CB :: 38.379 CG1 :: 27.510 CG2 :: 17.435 CD1 :: 12.652 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 :: 8.382 HA :: 4.101 HB :: 1.826 HG12 :: 1.490 HG13 :: 1.195 HG21 :: 0.898 HG22 :: 0.898 HG23 :: 0.898 HD11 :: 0.823 HD12 :: 0.823 HD13 :: 0.823 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 :: 126.739 Ave N Shift Values>> N :: 121.46(4.28) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.15 C 0.03 D 0.01 C Shift Assignments>> C :: 173.588 CA :: 44.997 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.563 HA2 :: 4.160 HA3 :: 3.958 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.198 Ave N Shift Values>> N :: 109.67(3.87) 1.T7 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 :: 172.476 CA :: 63.246 CB :: 70.105 CG2 :: 21.710 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 :: 7.705 HA :: 4.276 HB :: 4.062 HG21 :: 1.094 HG22 :: 1.094 HG23 :: 1.094 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.062 Ave N Shift Values>> N :: 115.42(4.75) 1.W8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.65 C 0.34 C Shift Assignments>> C :: 171.939 CA :: 54.099 CB :: 30.813 CD1 :: 127.783 CE3 :: 120.746 CZ2 :: 113.781 CZ3 :: 121.478 CH2 :: 123.262 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 :: 8.107 HA :: 4.993 HB2 :: 3.237 HB3 :: 3.013 HD1 :: 7.088 HE1 :: 9.447 HE3 :: 7.300 HZ2 :: 6.613 HZ3 :: 7.212 HH2 :: 6.672 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 :: 120.373 NE1 :: 130.055 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.D9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.4 L 0.27 N 0.14 K 0.11 C 0.05 C Shift Assignments>> C :: 174.449 CA :: 52.717 CB :: 41.665 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 :: 8.870 HA :: 4.910 HB2 :: 2.464 HB3 :: 2.186 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.933 Ave N Shift Values>> N :: 120.65(3.86) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 W 0.16 V 0.13 E 0.1 K 0.1 H 0.09 M 0.07 Q 0.04 I 0.01 P 0.01 C Shift Assignments>> C :: 176.522 CA :: 59.631 CB :: 31.462 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.446 HA :: 4.465 HB2 :: 2.632 HB3 :: 3.080 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 :: 126.625 Ave N Shift Values>> N :: 120.17(4.64) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 K 0.28 D 0.24 C 0.1 N 0.03 I 0.02 C Shift Assignments>> C :: 175.517 CA :: 56.503 CB :: 41.326 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 :: 8.981 HA :: 4.541 HB2 :: 2.749 HB3 :: 2.721 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 129.982 Ave N Shift Values>> N :: 120.65(3.86) 1.T12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 174.310 CA :: 65.994 CB :: 69.277 CG2 :: 21.949 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 :: 9.229 HA :: 4.175 HB :: 4.295 HG21 :: 1.150 HG22 :: 1.150 HG23 :: 1.150 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 :: 119.566 Ave N Shift Values>> N :: 115.42(4.75) 1.C13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 K 0.16 V 0.11 M 0.11 W 0.11 H 0.08 E 0.07 Q 0.06 C Shift Assignments>> C :: 174.692 CA :: 58.896 CB :: 32.406 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.851 HA :: 4.966 HB2 :: 3.136 HB3 :: 2.477 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 :: 123.001 Ave N Shift Values>> N :: 120.17(4.64) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.74 L 0.23 A 0.01 C Shift Assignments>> C :: 175.151 CA :: 57.600 CB :: 38.318 CG :: 27.807 CD1 :: 24.946 CD2 :: 22.722 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 :: 7.583 HA :: 4.264 HB2 :: 2.137 HB3 :: 1.635 HG :: 1.361 HD11 :: 0.818 HD12 :: 0.818 HD13 :: 0.818 HD21 :: 0.809 HD22 :: 0.809 HD23 :: 0.809 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 :: 117.737 Ave N Shift Values>> N :: 121.86(3.9) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.53 C 0.46 C Shift Assignments>> C :: 174.068 CA :: 64.364 CB :: 32.630 CG1 :: 21.239 CG2 :: 24.854 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 :: 8.031 HA :: 3.742 HB :: 1.845 HG11 :: 0.684 HG12 :: 0.684 HG13 :: 0.684 HG21 :: 0.880 HG22 :: 0.880 HG23 :: 0.880 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 :: 123.015 Ave N Shift Values>> N :: 121.14(4.54) 1.Q16 Overall: Anomalous Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> C 0.25 E 0.24 Q 0.21 M 0.17 K 0.1 C Shift Assignments>> C :: 173.818 CA :: 56.154 CB :: 30.493 CG :: 34.956 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 :: 8.188 HA :: 4.423 HB2 :: 1.710 HB3 :: 1.889 HG2 :: 2.219 HG3 :: 34.946(A) HE21 :: 6.716 HE22 :: 8.066 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 :: 125.930 NE2 :: 113.430 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) SRO Rule Breaks>> (H > HG3 : 1.0000) (HA > HG3 : 0.9995) (HE21 > HG3 : 0.9994) (HE22 > HG3 : 1.0000) 1.N17 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> G 0.56 L 0.28 D 0.09 C 0.04 C Shift Assignments>> C :: 177.304 CA :: 52.425 CB :: 44.205 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 :: 9.206 HA :: 4.521 HB2 :: 0.138(A) HB3 :: 1.607(S) HD21 :: 7.335 HD22 :: 7.335 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 :: 125.078 ND2 :: 114.550 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.62 C 0.36 G 0.01 C Shift Assignments>> C :: 174.268 CA :: 54.481 CB :: 31.780 CG :: 25.224 CD :: 28.991 CE :: 42.108 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 :: 8.252 HA :: 4.305 HB2 :: 2.168 HB3 :: 1.573 HG2 :: 1.572 HG3 :: 1.516 HD2 :: 1.716 HD3 :: 1.672 HE2 :: 2.982 HE3 :: 2.982 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 :: 117.832 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 177.214 CA :: 65.212 CB :: 31.999 CG :: 27.747 CD :: 50.163 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 :: 4.357 HB2 :: 2.330 HB3 :: 1.916 HG2 :: 2.146 HG3 :: 1.918 HD2 :: 3.788 HD3 :: 3.596 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.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.32 K 0.13 Q 0.09 I 0.07 C Shift Assignments>> C :: 175.760 CA :: 57.175 CB :: 28.568 CG :: 35.967 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 :: 9.030 HA :: 4.208 HB2 :: 2.041 HB3 :: 2.041 HG2 :: 2.260 HG3 :: 2.260 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 :: 113.376 Ave N Shift Values>> N :: 120.67(3.48) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.09 C 0.02 C Shift Assignments>> C :: 177.203 CA :: 52.758 CB :: 19.473 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.978 HA :: 4.492 HB1 :: 1.782 HB2 :: 1.782 HB3 :: 1.782 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.226 Ave N Shift Values>> N :: 123.23(3.54) 1.I22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.29 C Shift Assignments>> C :: 174.762 CA :: 61.394 CB :: 38.475 CG1 :: 26.561 CG2 :: 18.450 CD1 :: 13.960 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 :: 8.711 HA :: 4.327 HB :: 2.100 HG12 :: 1.254 HG13 :: 1.223 HG21 :: 0.885 HG22 :: 0.885 HG23 :: 0.885 HD11 :: 0.853 HD12 :: 0.853 HD13 :: 0.853 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 :: 116.445 Ave N Shift Values>> N :: 121.46(4.28) 1.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.47 A 0.03 G 0.01 C Shift Assignments>> C :: 172.734 CA :: 54.157 CB :: 35.192 CG :: 23.679 CD :: 29.609 CE :: 42.072 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 :: 7.901 HA :: 4.809 HB2 :: 1.632 HB3 :: 1.447 HG2 :: 1.236 HG3 :: 1.083 HD2 :: 1.588 HD3 :: 1.588 HE2 :: 2.917 HE3 :: 2.917 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 :: 119.832 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 W 0.17 E 0.12 H 0.11 K 0.09 V 0.09 M 0.07 Q 0.06 I 0.01 C Shift Assignments>> C :: 176.927 CA :: 59.299 CB :: 31.211 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.687 HA :: 4.068 HB2 :: 3.010 HB3 :: 3.193 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 :: 124.823 Ave N Shift Values>> N :: 120.17(4.64) 1.V25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.76 C 0.23 C Shift Assignments>> C :: 173.484 CA :: 63.666 CB :: 32.384 CG1 :: 20.686 CG2 :: 20.046 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 :: 8.885 HA :: 3.983 HB :: 2.162 HG11 :: 1.010 HG12 :: 1.010 HG13 :: 1.010 HG21 :: 0.956 HG22 :: 0.956 HG23 :: 0.956 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 :: 129.365 Ave N Shift Values>> N :: 121.14(4.54) 1.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.49 L 0.35 C 0.1 V 0.01 M 0.01 C Shift Assignments>> C :: 172.158 CA :: 53.695 CB :: 21.645 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.189 HA :: 4.539 HB1 :: 1.498 HB2 :: 1.498 HB3 :: 1.498 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.977 Ave N Shift Values>> N :: 123.23(3.54) 1.C27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 W 0.14 K 0.13 H 0.1 E 0.1 M 0.1 V 0.09 Q 0.05 C Shift Assignments>> C :: 175.141 CA :: 58.855 CB :: 31.746 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.254 HA :: 4.929 HB2 :: 3.326 HB3 :: 2.618 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 :: 116.982 Ave N Shift Values>> N :: 120.17(4.64) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 I 0.35 E 0.19 K 0.02 C Shift Assignments>> C :: 173.791 CA :: 58.945 CB :: 27.471 CG :: 36.966 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 :: 7.715 HA :: 4.033 HB2 :: 2.397 HB3 :: 2.260 HG2 :: 2.105 HG3 :: 2.054 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 :: 115.979 Ave N Shift Values>> N :: 120.67(3.48) 1.T29 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 :: 172.927 CA :: 63.563 CB :: 68.777 CG2 :: 20.665 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 :: 8.739 HA :: 4.399 HB :: 4.085 HG21 :: 1.438 HG22 :: 1.438 HG23 :: 1.438 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 :: 122.897 Ave N Shift Values>> N :: 115.42(4.75) 1.P30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.59 C 0.4 C Shift Assignments>> C :: 174.023 CA :: 63.353 CB :: 32.563 CG :: 27.864 CD :: 51.974 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 :: 4.384 HB2 :: 2.350 HB3 :: 1.764 HG2 :: 2.119 HG3 :: 1.935 HD2 :: 4.181 HD3 :: 3.744 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.K31 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.47 K 0.44 A 0.07 C Shift Assignments>> C :: 173.025 CA :: 54.286 CB :: 33.803 CG :: 23.050 CD :: 29.569 CE :: 41.769 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 :: 7.580 HA :: 3.560 HB2 :: 0.976 HB3 :: 0.528(S) HG2 :: 0.857 HG3 :: -0.673(S) HD2 :: 0.855(S) HD3 :: 0.533(S) HE2 :: 2.109(S) HE3 :: 2.024(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 :: 125.844 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> CA :: 64.857 CB :: 32.097 CG :: 27.398 CD :: 51.081 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 :: 4.101 HB2 :: 2.168 HB3 :: 1.772 HG2 :: 1.961 HG3 :: 1.961 HD2 :: 3.886 HD3 :: 3.169 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) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 29 #Clerical: 0 #Suspicious: 1 #Anomalous: 2 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 32 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 31 #Suspicious: 1 C Shift Results: #Consistent: 136 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 209 #Duplicate: 0 #Unknown: 0 #Suspicious: 7 #Anomalous: 2 N Shift Results: #Consistent: 30 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Q16 HG3 = 34.946(A), Expected = 2.29, Std = 0.2900, ChiSquare = 0.0000e+00 1.Q16 SRO Rule Break>> H > HG3 : 1 1.Q16 SRO Rule Break>> HA > HG3 : 0.999546896239239 1.Q16 SRO Rule Break>> HE21 > HG3 : 0.999354422207876 1.Q16 SRO Rule Break>> HE22 > HG3 : 1 1.N17 HB2 = 0.138(A), Expected = 2.81, Std = 0.3100, ChiSquare = 6.7332e-18 1.N17 HB3 = 1.607(S), Expected = 2.75, Std = 0.3300, ChiSquare = 5.3293e-04 1.K31 HB3 = 0.528(S), Expected = 1.74, Std = 0.2700, ChiSquare = 7.1596e-06 1.K31 HG3 = -0.673(S), Expected = 1.35, Std = 0.2800, ChiSquare = 5.0110e-13 1.K31 HD2 = 0.855(S), Expected = 1.61, Std = 0.2200, ChiSquare = 5.9955e-04 1.K31 HD3 = 0.533(S), Expected = 1.60, Std = 0.2200, ChiSquare = 1.2346e-06 1.K31 HE2 = 2.109(S), Expected = 2.92, Std = 0.1900, ChiSquare = 1.9686e-05 1.K31 HE3 = 2.024(S), Expected = 2.91, Std = 0.2000, ChiSquare = 9.4233e-06