Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.588 CB :: 63.851 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.503 HA :: 4.389 HB2 :: 3.902 HB3 :: 3.902 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.382 Ave N Shift Values>> N :: 116.28(3.52) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.44 C 0.36 K 0.08 Q 0.07 I 0.03 C Shift Assignments>> CA :: 56.679 CB :: 30.147 CG :: 36.201 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 :: 8.518 HA :: 4.218 HB2 :: 1.972 HB3 :: 1.886 HG2 :: 2.199 HG3 :: 2.157 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 :: 122.933 Ave N Shift Values>> N :: 120.67(3.48) 1.H3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.55 C 0.44 C Shift Assignments>> CA :: 56.343 CB :: 30.299 CD2 :: 119.960 CE1 :: 138.070 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 :: 8.291 HA :: 4.573 HB2 :: 3.084 HB3 :: 2.989 HD2 :: 7.120 HE1 :: 7.960 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 :: 120.364 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.R4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.39 G 0.06 K 0.05 C Shift Assignments>> CA :: 56.291 CB :: 30.558 CG :: 27.079 CD :: 43.303 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 :: 8.187 HA :: 4.229 HB2 :: 1.799 HB3 :: 1.713 HG2 :: 1.516 HG3 :: 1.516 HD2 :: 3.092 HD3 :: 3.092 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 :: 121.120 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.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.38 R 0.11 C Shift Assignments>> CA :: 55.926 CB :: 33.441 CG :: 25.092 CD :: 29.076 CE :: 42.039 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 :: 8.288 HA :: 4.299 HB2 :: 1.733 HB3 :: 1.633 HG2 :: 1.366 HG3 :: 1.286 HD2 :: 1.464 HD3 :: 1.464 HE2 :: 2.812 HE3 :: 2.812 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 :: 121.485 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.38 K 0.3 C 0.24 R 0.04 E 0.02 C Shift Assignments>> CA :: 53.526 CB :: 29.366 CG :: 33.466 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 :: 8.469 HA :: 4.658 HB2 :: 2.237 HB3 :: 2.164 HG2 :: 2.478 HG3 :: 2.478 HE21 :: 6.889 HE22 :: 7.463 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 :: 122.683 NE2 :: 112.015 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.66 C 0.33 C Shift Assignments>> CA :: 62.432 CB :: 32.132 CG :: 27.713 CD :: 50.815 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 :: 4.627 HB2 :: 1.806 HB3 :: 2.232 HG2 :: 2.050 HG3 :: 1.993 HD2 :: 3.917 HD3 :: 3.682 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.C8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 R 0.19 E 0.18 H 0.17 Q 0.12 K 0.1 I 0.01 C Shift Assignments>> CA :: 57.591 CB :: 30.810 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.035 HA :: 3.865 HB2 :: 2.322 HB3 :: 2.071 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 125.542 Ave N Shift Values>> N :: 120.17(4.64) 1.P9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> CA :: 63.853 CB :: 31.835 CG :: 25.852 CD :: 50.897 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 :: 4.167 HB2 :: 1.272 HB3 :: 1.916 HG2 :: 1.376 HG3 :: 0.899 HD2 :: 3.301 HD3 :: 2.582 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.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.58 C 0.41 C Shift Assignments>> CA :: 58.044 CB :: 37.992 CD1 :: 133.472 CD2 :: 133.472 CE1 :: 118.490 CE2 :: 118.490 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 :: 8.455 HA :: 4.533 HB2 :: 3.071 HB3 :: 2.937 HD1 :: 7.348 HD2 :: 7.348 HE1 :: 6.967 HE2 :: 6.967 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 :: 119.626 Ave N Shift Values>> N :: 120.52(4.2) 1.G11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 C 0.06 C Shift Assignments>> CA :: 46.994 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.605 HA2 :: 4.001 HA3 :: 3.904 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.997 Ave N Shift Values>> N :: 109.67(3.87) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.43 R 0.11 C Shift Assignments>> CA :: 58.047 CB :: 32.149 CG :: 25.178 CD :: 29.231 CE :: 42.067 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.043 HA :: 4.263 HB2 :: 1.964 HB3 :: 1.879 HG2 :: 1.563 HG3 :: 1.563 HD2 :: 1.743 HD3 :: 1.743 HE2 :: 3.018 HE3 :: 3.018 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 :: 125.235 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.33 R 0.18 C Shift Assignments>> CA :: 55.435 CB :: 31.838 CG :: 25.495 CD :: 28.854 CE :: 42.067 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.940 HA :: 4.368 HB2 :: 2.083 HB3 :: 1.890 HG2 :: 1.566 HG3 :: 1.454 HD2 :: 1.709 HD3 :: 1.709 HE2 :: 3.018 HE3 :: 3.018 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 :: 116.882 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 P 0.3 I 0.12 R 0.05 E 0.05 H 0.04 K 0.02 Q 0.02 C Shift Assignments>> CA :: 61.911 CB :: 30.803 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.433 HA :: 3.888 HB2 :: 3.622 HB3 :: 2.991 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 :: 123.045 Ave N Shift Values>> N :: 120.17(4.64) 1.T15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> CA :: 61.848 CB :: 69.207 CG2 :: 21.273 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 :: 8.316 HA :: 4.405 HB :: 4.315 HG21 :: 1.093 HG22 :: 1.093 HG23 :: 1.093 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 120.194 Ave N Shift Values>> N :: 115.42(4.75) 1.Y16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.63 C 0.36 C Shift Assignments>> CA :: 59.549 CB :: 38.638 CD1 :: 133.286 CD2 :: 133.286 CE1 :: 118.378 CE2 :: 118.378 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 :: 8.728 HA :: 4.400 HB2 :: 2.961 HB3 :: 2.848 HD1 :: 7.395 HD2 :: 7.395 HE1 :: 6.767 HE2 :: 6.767 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 :: 122.995 Ave N Shift Values>> N :: 120.52(4.2) 1.G17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.94 C 0.04 C Shift Assignments>> CA :: 46.248 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.264 HA2 :: 3.978 HA3 :: 3.678 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.767 Ave N Shift Values>> N :: 109.67(3.87) 1.I18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.77 C 0.22 C Shift Assignments>> CA :: 62.797 CB :: 38.240 CG1 :: 27.398 CG2 :: 17.947 CD1 :: 14.090 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 :: 8.709 HA :: 4.150 HB :: 2.047 HG12 :: 1.389 HG13 :: 1.389 HG21 :: 1.002 HG22 :: 1.002 HG23 :: 1.002 HD11 :: 0.921 HD12 :: 0.921 HD13 :: 0.921 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 :: 123.119 Ave N Shift Values>> N :: 121.46(4.28) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.35 R 0.18 C Shift Assignments>> CA :: 55.778 CB :: 32.050 CG :: 25.283 CD :: 28.854 CE :: 42.067 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.749 HA :: 4.310 HB2 :: 2.040 HB3 :: 2.040 HG2 :: 1.543 HG3 :: 1.434 HD2 :: 1.747 HD3 :: 1.747 HE2 :: 3.018 HE3 :: 3.018 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 :: 118.582 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 I 0.26 P 0.15 E 0.06 R 0.05 H 0.04 K 0.03 Q 0.02 C Shift Assignments>> CA :: 61.962 CB :: 30.054 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.561 HA :: 3.939 HB2 :: 3.123 HB3 :: 2.980 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 :: 123.461 Ave N Shift Values>> N :: 120.17(4.64) 1.R21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.46 C 0.38 K 0.1 G 0.05 C Shift Assignments>> CA :: 56.586 CB :: 30.015 CG :: 26.518 CD :: 43.237 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 :: 8.625 HA :: 4.298 HB2 :: 1.649 HB3 :: 1.446 HG2 :: 1.410 HG3 :: 1.121 HD2 :: 2.988 HD3 :: 2.988 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 :: 127.758 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.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.65 C 0.34 C Shift Assignments>> CA :: 57.685 CB :: 40.019 CD1 :: 132.865 CD2 :: 132.865 CE1 :: 130.950 CE2 :: 130.950 CZ :: 129.763 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 :: 9.146 HA :: 4.882 HB2 :: 3.345 HB3 :: 3.056 HD1 :: 7.556 HD2 :: 7.556 HE1 :: 7.326 HE2 :: 7.326 HZ :: 7.267 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 :: 122.663 Ave N Shift Values>> N :: 120.45(4.18) 1.F23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.69 C 0.3 C Shift Assignments>> CA :: 57.782 CB :: 40.304 CD1 :: 131.530 CD2 :: 131.530 CE1 :: 131.593 CE2 :: 131.593 CZ :: 130.134 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 :: 8.634 HA :: 4.712 HB2 :: 3.040 HB3 :: 2.581 HD1 :: 7.132 HD2 :: 7.132 HE1 :: 7.364 HE2 :: 7.364 HZ :: 7.360 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 :: 118.897 Ave N Shift Values>> N :: 120.45(4.18) 1.H24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 H 0.37 C Shift Assignments>> CA :: 53.685 CB :: 30.210 CD2 :: 126.476 CE1 :: 140.073 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 :: 8.353 HA :: 4.676 HB2 :: 2.917 HB3 :: 2.817 HD2 :: 7.000 HE1 :: 8.145 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 :: 128.020 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.P25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.23 C Shift Assignments>> CA :: 63.365 CB :: 31.931 CG :: 26.852 CD :: 50.740 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 :: 4.053 HB2 :: 1.932 HB3 :: 2.311 HG2 :: 1.998 HG3 :: 1.922 HD2 :: 3.730 HD3 :: 3.112 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.E26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.31 K 0.14 Q 0.1 I 0.04 C Shift Assignments>> CA :: 56.571 CB :: 29.255 CG :: 35.997 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 :: 9.277 HA :: 4.262 HB2 :: 2.028 HB3 :: 2.028 HG2 :: 2.375 HG3 :: 2.202 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 :: 119.489 Ave N Shift Values>> N :: 120.67(3.48) 1.R27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.55 C 0.29 G 0.12 K 0.02 C Shift Assignments>> CA :: 53.943 CB :: 30.458 CG :: 26.726 CD :: 43.524 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 :: 7.958 HA :: 4.675 HB2 :: 1.857 HB3 :: 1.749 HG2 :: 1.695 HG3 :: 1.641 HD2 :: 3.220 HD3 :: 3.220 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 :: 123.290 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.P28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> CA :: 63.231 CB :: 32.195 CG :: 27.438 CD :: 50.666 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 :: 4.493 HB2 :: 1.917 HB3 :: 2.330 HG2 :: 2.017 HG3 :: 2.017 HD2 :: 3.812 HD3 :: 3.642 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.S29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.346 CB :: 64.056 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.560 HA :: 4.454 HB2 :: 3.921 HB3 :: 3.921 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.096 Ave N Shift Values>> N :: 116.28(3.52) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 29 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 29 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 29 #Suspicious: 0 C Shift Results: #Consistent: 111 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 201 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 26 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0