Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.D1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.72 D 0.13 Y 0.04 F 0.04 L 0.02 HN Overlap>> 1.K28 1.K28 1.D7 1.D7 C Shift Assignments>> C :: 173.532 CA :: 51.929 CB :: 38.440 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 :: 8.482 HA :: 4.648 HB2 :: 2.798 HB3 :: 2.754 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.874 Ave N Shift Values>> N :: 120.65(3.86) 1.A2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.8 M 0.18 C Shift Assignments>> C :: 175.070 CA :: 50.395 CB :: 16.502 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.158 HA :: 4.227 HB1 :: 1.331 HB2 :: 1.331 HB3 :: 1.331 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.293 Ave N Shift Values>> N :: 123.23(3.54) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.37 Q 0.35 K 0.21 M 0.04 C Shift Assignments>> C :: 173.749 CA :: 54.182 CB :: 27.223 CG :: 32.958 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 :: 8.267 HA :: 4.197 HB2 :: 1.883 HB3 :: 1.883 HG2 :: 2.277 HG3 :: 2.222 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 :: 118.557 Ave N Shift Values>> N :: 120.67(3.48) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 M 0.16 N 0.15 Y 0.12 F 0.07 K 0.05 Q 0.02 I 0.01 D 0.01 C Shift Assignments>> C :: 172.932 CA :: 55.230 CB :: 36.410 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 :: 8.121 HA :: 4.179 HB2 :: 3.167 HB3 :: 3.008 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 :: 120.175 Ave N Shift Values>> N :: 120.45(4.18) 1.R5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 K 0.36 A 0.01 HN Overlap>> 1.A30 1.A30 C Shift Assignments>> C :: 173.315 CA :: 53.244 CB :: 28.270 CG :: 24.555 CD :: 40.755 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 :: 8.031 HA :: 4.332 HB2 :: 1.870 HB3 :: 1.771 HG2 :: 1.605 HG3 :: 1.605 HD2 :: 3.241 HD3 :: 3.241 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 :: 121.995 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.H6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.72 M 0.08 E 0.05 Y 0.04 F 0.03 D 0.02 K 0.01 HN Overlap>> 1.H14 1.H14 C Shift Assignments>> C :: 172.982 CA :: 51.741 CB :: 36.720 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 :: 8.469 HA :: 4.540 HB2 :: 3.229 HB3 :: 3.229 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 :: 119.362 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.7 D 0.16 F 0.04 Y 0.04 L 0.03 HN Overlap>> 1.K28 1.D1 1.K28 1.D1 C Shift Assignments>> C :: 173.599 CA :: 51.710 CB :: 38.756 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 :: 8.475 HA :: 4.750 HB2 :: 2.789 HB3 :: 2.789 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.891 Ave N Shift Values>> N :: 120.65(3.86) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.432 CA :: 56.384 CB :: 61.371 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.376 HA :: 4.428 HB2 :: 3.997 HB3 :: 3.964 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 :: 115.877 Ave N Shift Values>> N :: 116.28(3.52) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.36 L 0.31 D 0.08 K 0.08 F 0.06 Y 0.03 G 0.03 I 0.01 C Shift Assignments>> C :: 171.713 CA :: 42.977 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.566 HA2 :: 4.741 HA3 :: 3.930 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.064 Ave N Shift Values>> N :: 109.67(3.87) 1.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 M 0.16 Y 0.12 F 0.07 N 0.06 K 0.06 Q 0.03 I 0.02 C Shift Assignments>> C :: 173.350 CA :: 56.067 CB :: 36.259 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 :: 8.255 HA :: 4.575 HB2 :: 3.109 HB3 :: 3.055 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 :: 119.379 Ave N Shift Values>> N :: 120.52(4.2) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.45 K 0.26 R 0.2 E 0.04 M 0.02 C Shift Assignments>> C :: 173.749 CA :: 55.340 CB :: 27.504 CG :: 33.820 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 :: 8.558 HA :: 4.206 HB2 :: 1.994 HB3 :: 1.951 HG2 :: 2.243 HG3 :: 2.243 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 :: 121.107 Ave N Shift Values>> N :: 120.67(3.48) 1.V12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 V 0.2 C Shift Assignments>> CA :: 61.027 CB :: 29.903 CG1 :: 18.071 CG2 :: 18.222 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 :: 8.068 HA :: 3.942 HB :: 1.976 HG11 :: 0.753 HG12 :: 0.753 HG13 :: 0.753 HG21 :: 0.846 HG22 :: 0.846 HG23 :: 0.846 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 :: 119.014 Ave N Shift Values>> N :: 121.14(4.54) 1.H13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 R 0.24 Q 0.09 K 0.07 H 0.06 E 0.01 C Shift Assignments>> CA :: 53.325 CB :: 26.523 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 :: 8.400 HA :: 4.390 HB2 :: 3.338 HB3 :: 3.237 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 :: 120.443 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.H14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.H6 1.H6 C Shift Assignments>> C :: 172.315 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 :: 8.496 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 :: 119.404 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Q15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.86 Q 0.11 E 0.01 C Shift Assignments>> C :: 173.882 CA :: 55.247 CB :: 32.964 CG :: 32.621 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 :: 8.483 HA :: 4.241 HB2 :: 2.271 HB3 :: 2.163 HG2 :: 2.524 HG3 :: 2.434 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 :: 120.149 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.77 L 0.16 R 0.02 K 0.02 C Shift Assignments>> C :: 174.903 CA :: 55.474 CB :: 30.249 CG :: 22.628 CD :: 26.634 CE :: 39.652 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 :: 8.103 HA :: 4.334 HB2 :: 2.048 HB3 :: 1.936 HG2 :: 1.561 HG3 :: 1.631 HD2 :: 1.796 HD3 :: 1.796 HE2 :: 3.114 HE3 :: 3.070 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 :: 118.661 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 L 0.14 C Shift Assignments>> C :: 174.803 CA :: 54.191 CB :: 39.406 CG :: 24.633 CD1 :: 22.478 CD2 :: 21.532 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 :: 7.950 HA :: 4.279 HB2 :: 1.797 HB3 :: 1.626 HG :: 1.730 HD11 :: 0.932 HD12 :: 0.932 HD13 :: 0.932 HD21 :: 0.866 HD22 :: 0.866 HD23 :: 0.866 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 :: 119.250 Ave N Shift Values>> N :: 121.86(3.9) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.76 I 0.23 C Shift Assignments>> C :: 173.815 CA :: 61.966 CB :: 29.496 CG1 :: 18.923 CG2 :: 18.725 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 :: 7.797 HA :: 3.808 HB :: 2.007 HG11 :: 0.955 HG12 :: 0.955 HG13 :: 0.955 HG21 :: 0.855 HG22 :: 0.855 HG23 :: 0.855 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.523 Ave N Shift Values>> N :: 121.14(4.54) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 Y 0.19 F 0.12 M 0.1 I 0.05 N 0.05 K 0.03 Q 0.01 D 0.01 C Shift Assignments>> C :: 174.068 CA :: 56.739 CB :: 36.754 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 :: 7.947 HA :: 4.545 HB2 :: 3.049 HB3 :: 3.049 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 :: 119.489 Ave N Shift Values>> N :: 120.45(4.18) 1.F20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 Y 0.19 F 0.11 M 0.11 N 0.06 I 0.05 K 0.03 Q 0.01 D 0.01 C Shift Assignments>> C :: 173.282 CA :: 56.623 CB :: 36.742 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 :: 7.990 HA :: 4.455 HB2 :: 3.165 HB3 :: 3.165 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 :: 117.950 Ave N Shift Values>> N :: 120.45(4.18) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.72 M 0.27 HN Overlap>> 1.L34 1.L34 C Shift Assignments>> C :: 175.599 CA :: 51.136 CB :: 16.256 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.191 HA :: 4.096 HB1 :: 1.423 HB2 :: 1.423 HB3 :: 1.423 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.597 Ave N Shift Values>> N :: 123.23(3.54) 1.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 Q 0.28 K 0.21 M 0.03 HN Overlap>> 1.M35 1.M35 C Shift Assignments>> C :: 174.552 CA :: 55.518 CB :: 26.873 CG :: 32.679 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 :: 8.095 HA :: 4.258 HB2 :: 2.012 HB3 :: 2.012 HG2 :: 2.549 HG3 :: 2.472 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 :: 116.870 Ave N Shift Values>> N :: 120.67(3.48) 1.D23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.64 D 0.17 F 0.06 Y 0.06 L 0.04 C Shift Assignments>> C :: 174.586 CA :: 52.586 CB :: 38.703 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 :: 8.081 HA :: 4.591 HB2 :: 2.794 HB3 :: 2.794 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 :: 118.803 Ave N Shift Values>> N :: 120.65(3.86) 1.V24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 I 0.41 C Shift Assignments>> C :: 173.998 CA :: 61.214 CB :: 29.379 CG1 :: 18.720 CG2 :: 18.640 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 :: 7.952 HA :: 3.928 HB :: 2.109 HG11 :: 0.854 HG12 :: 0.854 HG13 :: 0.854 HG21 :: 0.882 HG22 :: 0.882 HG23 :: 0.882 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.727 Ave N Shift Values>> N :: 121.14(4.54) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 L 0.3 G 0.1 D 0.06 F 0.05 Y 0.03 K 0.02 C Shift Assignments>> C :: 171.732 CA :: 43.550 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.230 HA2 :: 4.021 HA3 :: 3.967 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.346 Ave N Shift Values>> N :: 109.67(3.87) 1.S26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.898 CA :: 56.527 CB :: 61.353 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.994 HA :: 4.430 HB2 :: 3.953 HB3 :: 3.887 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.907 Ave N Shift Values>> N :: 116.28(3.52) 1.N27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.76 M 0.08 E 0.04 Y 0.03 F 0.02 D 0.02 K 0.01 HN Overlap>> 1.V44 1.V44 1.K53 1.K53 C Shift Assignments>> C :: 172.632 CA :: 50.999 CB :: 36.530 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 :: 8.314 HA :: 4.962 HB2 :: 2.878 HB3 :: 3.031 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.737 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.62 L 0.28 K 0.03 R 0.02 V 0.02 HN Overlap>> 1.D1 1.D7 1.D1 1.D7 C Shift Assignments>> C :: 174.965 CA :: 56.937 CB :: 30.207 CG :: 22.596 CD :: 26.775 CE :: 39.389 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 :: 8.504 HA :: 4.109 HB2 :: 1.998 HB3 :: 1.954 HG2 :: 1.634 HG3 :: 1.543 HD2 :: 1.801 HD3 :: 1.801 HE2 :: 3.067 HE3 :: 3.067 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 :: 120.928 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 L 0.18 R 0.05 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 172.448 CA :: 44.824 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.660 HA2 :: 3.948 HA3 :: 3.794 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.170 Ave N Shift Values>> N :: 109.67(3.87) 1.A30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.52 M 0.47 HN Overlap>> 1.R5 1.R5 C Shift Assignments>> C :: 176.089 CA :: 52.354 CB :: 15.776 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.009 HA :: 4.098 HB1 :: 1.449 HB2 :: 1.449 HB3 :: 1.449 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.042 Ave N Shift Values>> N :: 123.23(3.54) 1.I31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.886 CA :: 62.101 CB :: 35.060 CG1 :: 24.640 CG2 :: 15.046 CD1 :: 10.547 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 :: 7.815 HA :: 3.748 HB :: 2.035 HG12 :: 1.722 HG13 :: 1.269 HG21 :: 0.938 HG22 :: 0.938 HG23 :: 0.938 HD11 :: 0.841 HD12 :: 0.841 HD13 :: 0.841 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 :: 115.775 Ave N Shift Values>> N :: 121.46(4.28) 1.I32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.282 CA :: 62.811 CB :: 34.739 CG1 :: 26.768 CG2 :: 14.891 CD1 :: 10.241 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 :: 8.210 HA :: 3.727 HB :: 2.056 HG12 :: 1.243 HG13 :: 1.890 HG21 :: 0.879 HG22 :: 0.879 HG23 :: 0.879 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 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 :: 118.800 Ave N Shift Values>> N :: 121.46(4.28) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.09 C Shift Assignments>> C :: 172.047 CA :: 45.408 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.513 HA2 :: 3.754 HA3 :: 3.697 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.048 Ave N Shift Values>> N :: 109.67(3.87) 1.L34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.75 L 0.24 HN Overlap>> 1.A21 1.A21 C Shift Assignments>> C :: 175.815 CA :: 55.676 CB :: 39.403 CG :: 24.568 CD1 :: 22.388 CD2 :: 21.508 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 :: 8.293 HA :: 4.040 HB2 :: 1.924 HB3 :: 1.579 HG :: 1.847 HD11 :: 0.865 HD12 :: 0.865 HD13 :: 0.865 HD21 :: 0.845 HD22 :: 0.845 HD23 :: 0.845 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.592 Ave N Shift Values>> N :: 121.86(3.9) 1.M35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.44 K 0.42 R 0.1 Q 0.02 HN Overlap>> 1.E22 1.E22 C Shift Assignments>> C :: 175.015 CA :: 57.052 CB :: 30.327 CG :: 30.342 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 :: 8.181 HA :: 4.046 HB2 :: 2.801 HB3 :: 2.494 HG2 :: 2.124 HG3 :: 2.376 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 :: 116.884 Ave N Shift Values>> N :: 120.09(3.57) 1.V36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 I 0.07 HN Overlap>> 1.I47 1.I47 C Shift Assignments>> C :: 175.332 CA :: 64.626 CB :: 28.870 CG1 :: 18.572 CG2 :: 20.476 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 :: 8.610 HA :: 3.527 HB :: 2.252 HG11 :: 0.854 HG12 :: 0.854 HG13 :: 0.854 HG21 :: 1.008 HG22 :: 1.008 HG23 :: 1.008 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.421 Ave N Shift Values>> N :: 121.14(4.54) 1.G37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.13 R 0.02 F 0.01 C Shift Assignments>> C :: 172.332 CA :: 45.095 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.718 HA2 :: 3.712 HA3 :: 3.712 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.701 Ave N Shift Values>> N :: 109.67(3.87) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.16 R 0.04 F 0.01 D 0.01 C Shift Assignments>> C :: 171.780 CA :: 44.939 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.755 HA2 :: 3.732 HA3 :: 3.732 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.935 Ave N Shift Values>> N :: 109.67(3.87) 1.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 I 0.06 C Shift Assignments>> C :: 176.332 CA :: 64.542 CB :: 28.745 CG1 :: 18.757 CG2 :: 20.356 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 :: 8.215 HA :: 3.582 HB :: 2.266 HG11 :: 0.857 HG12 :: 0.857 HG13 :: 0.857 HG21 :: 1.035 HG22 :: 1.035 HG23 :: 1.035 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 :: 120.458 Ave N Shift Values>> N :: 121.14(4.54) 1.V40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 I 0.12 C Shift Assignments>> C :: 174.615 CA :: 65.294 CB :: 28.757 CG1 :: 18.568 CG2 :: 20.139 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 :: 8.522 HA :: 3.469 HB :: 2.275 HG11 :: 0.810 HG12 :: 0.810 HG13 :: 0.810 HG21 :: 0.969 HG22 :: 0.969 HG23 :: 0.969 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 122.090 Ave N Shift Values>> N :: 121.14(4.54) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.886 CA :: 63.071 CB :: 35.036 CG1 :: 27.072 CG2 :: 14.572 CD1 :: 10.031 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 :: 8.463 HA :: 3.527 HB :: 1.920 HG12 :: 1.040 HG13 :: 1.753 HG21 :: 0.822 HG22 :: 0.822 HG23 :: 0.822 HD11 :: 0.720 HD12 :: 0.720 HD13 :: 0.720 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 :: 118.239 Ave N Shift Values>> N :: 121.46(4.28) 1.A42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.64 A 0.33 I 0.01 C Shift Assignments>> C :: 175.982 CA :: 53.306 CB :: 15.284 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.612 HA :: 3.865 HB1 :: 1.395 HB2 :: 1.395 HB3 :: 1.395 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.921 Ave N Shift Values>> N :: 123.23(3.54) 1.T43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.78 S 0.21 C Shift Assignments>> C :: 173.632 CA :: 65.909 CB :: 66.046 CG2 :: 18.613 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 :: 8.206 HA :: 4.326 HB :: 3.616 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 :: 113.885 Ave N Shift Values>> N :: 115.42(4.75) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 I 0.03 HN Overlap>> 1.N27 1.K53 1.N27 1.K53 C Shift Assignments>> C :: 176.349 CA :: 64.918 CB :: 28.885 CG1 :: 18.965 CG2 :: 20.146 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 :: 8.246 HA :: 3.478 HB :: 2.269 HG11 :: 0.944 HG12 :: 0.944 HG13 :: 0.944 HG21 :: 0.988 HG22 :: 0.988 HG23 :: 0.988 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 :: 119.811 Ave N Shift Values>> N :: 121.14(4.54) 1.I45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.103 CA :: 63.478 CB :: 34.685 CG1 :: 26.884 CG2 :: 14.583 CD1 :: 10.936 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 :: 8.450 HA :: 3.533 HB :: 2.091 HG12 :: 1.067 HG13 :: 1.916 HG21 :: 0.849 HG22 :: 0.849 HG23 :: 0.849 HD11 :: 0.773 HD12 :: 0.773 HD13 :: 0.773 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.146 Ave N Shift Values>> N :: 121.46(4.28) 1.V46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.421 CA :: 65.168 CB :: 28.900 CG1 :: 18.977 CG2 :: 21.024 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 :: 8.619 HA :: 3.527 HB :: 2.243 HG11 :: 0.846 HG12 :: 0.846 HG13 :: 0.846 HG21 :: 1.084 HG22 :: 1.084 HG23 :: 1.084 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 :: 119.642 Ave N Shift Values>> N :: 121.14(4.54) 1.I47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.V36 1.V36 C Shift Assignments>> C :: 174.982 CA :: 63.009 CB :: 34.657 CG1 :: 26.876 CG2 :: 14.804 CD1 :: 11.026 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 :: 8.565 HA :: 3.640 HB :: 1.946 HG12 :: 1.145 HG13 :: 2.015 HG21 :: 0.922 HG22 :: 0.922 HG23 :: 0.922 HD11 :: 0.815 HD12 :: 0.815 HD13 :: 0.815 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.494 Ave N Shift Values>> N :: 121.46(4.28) 1.T48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.85 T 0.14 C Shift Assignments>> C :: 173.634 CA :: 63.228 CB :: 65.637 CG2 :: 18.932 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 :: 8.018 HA :: 4.326 HB :: 3.672 HG21 :: 1.128 HG22 :: 1.128 HG23 :: 1.128 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 :: 110.032 Ave N Shift Values>> N :: 115.42(4.75) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 L 0.03 C Shift Assignments>> C :: 175.521 CA :: 53.901 CB :: 39.286 CD1 :: 20.373 CD2 :: 23.301 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 :: 8.137 HA :: 4.264 HB2 :: 2.021 HB3 :: 1.911 HG :: 1.563 HD11 :: 0.879 HD12 :: 0.879 HD13 :: 0.879 HD21 :: 0.871 HD22 :: 0.871 HD23 :: 0.871 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 :: 118.463 Ave N Shift Values>> N :: 121.86(3.9) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.97 I 0.01 C Shift Assignments>> C :: 173.534 CA :: 60.911 CB :: 28.791 CG1 :: 19.264 CG2 :: 20.483 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 :: 7.828 HA :: 3.552 HB :: 2.399 HG11 :: 0.927 HG12 :: 0.927 HG13 :: 0.927 HG21 :: 1.067 HG22 :: 1.067 HG23 :: 1.067 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 :: 114.809 Ave N Shift Values>> N :: 121.14(4.54) 1.M51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 M 0.32 R 0.23 Q 0.02 C Shift Assignments>> C :: 175.965 CA :: 53.212 CB :: 29.590 CG :: 30.442 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 :: 8.062 HA :: 4.253 HB2 :: 2.307 HB3 :: 2.012 HG2 :: 2.704 HG3 :: 2.704 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 :: 119.491 Ave N Shift Values>> N :: 120.09(3.57) 1.P52 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K53 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 L 0.02 HN Overlap>> 1.V44 1.N27 1.V44 1.N27 C Shift Assignments>> C :: 173.984 CA :: 53.337 CB :: 30.165 CG :: 22.086 CD :: 26.476 CE :: 39.273 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 :: 8.223 HA :: 4.403 HB2 :: 2.052 HB3 :: 1.967 HG2 :: 1.626 HG3 :: 1.626 HD2 :: 1.803 HD3 :: 1.803 HE2 :: 3.084 HE3 :: 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 :: 119.722 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K54 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 L 0.03 C Shift Assignments>> C :: 172.866 CA :: 53.744 CB :: 30.165 CG :: 21.996 CD :: 26.312 CE :: 39.464 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 :: 8.321 HA :: 4.304 HB2 :: 2.052 HB3 :: 1.961 HG2 :: 1.541 HG3 :: 1.541 HD2 :: 1.799 HD3 :: 1.799 HE2 :: 3.070 HE3 :: 3.013 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 :: 122.716 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> A 0.95 L 0.01 R 0.01 C Shift Assignments>> CA :: 55.246 CB :: 30.937 CG :: 22.188 CD :: 26.581 CE :: 39.597 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 :: 7.943 HA :: 4.241 HB2 :: 1.953 HB3 :: 1.876 HG2 :: 1.635 HG3 :: 1.563 HD2 :: 1.803 HD3 :: 1.803 HE2 :: 3.116 HE3 :: 3.116 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 :: 107.721(S) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.2TL4 Overall Status: Residue type 2TL not supported. 2.2TL8 Overall Status: Residue type 2TL not supported. 2.DAR1 Overall Status: Residue type DAR not supported. 2.DPR2 Overall Status: Residue type DPR not supported. 2.DAR3 Overall Status: Residue type DAR not supported. 2.DAR5 Overall Status: Residue type DAR not supported. 2.DLE6 Overall Status: Residue type DLE not supported. 2.DHI7 Overall Status: Residue type DHI not supported. 2.DHI9 Overall Status: Residue type DHI not supported. 2.DAR10 Overall Status: Residue type DAR not supported. 2.DSG11 Overall Status: Residue type DSG not supported. 2.DAR12 Overall Status: Residue type DAR not supported. ########################################################################### Overall Results: #Consistent: 52 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 51 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 55 #Suspicious: 0 C Shift Results: #Consistent: 217 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 362 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 53 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.K53 Typing: Mistyped 1.K54 Typing: Mistyped 1.K55 N = 107.721(S), Expected = 121.05, Std = 3.7700, ChiSquare = 4.0694e-04