Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.E1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 M 0.1 K 0.08 Q 0.05 C Shift Assignments>> C :: 176.410 CA :: 56.777 CB :: 30.278 CG :: 36.215 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.975 HA :: 4.175 HB2 :: 1.967 HB3 :: 1.967 HG2 :: 2.210 HG3 :: 2.269 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.041 Ave N Shift Values>> N :: 120.68(3.68) 1.K2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.35 R 0.24 G 0.01 C Shift Assignments>> C :: 174.080 CA :: 53.833 CB :: 32.909 CG :: 24.643 CD :: 26.971 CE :: 42.141 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.285 HA :: 4.567 HB2 :: 1.555 HB3 :: 1.613 HG2 :: 1.222 HG3 :: 1.222 HD2 :: 1.408 HD3 :: 1.408 HE2 :: 2.957 HE3 :: 3.021 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.515 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.P3 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>> CA :: 63.277 CB :: 32.161 CG :: 26.841 CD :: 50.382 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.275 HB2 :: 1.433 HB3 :: 2.001 HG2 :: 2.012 HG3 :: 2.176 HD2 :: 3.638 HD3 :: 3.764 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.38 C 0.32 D 0.1 L 0.07 E 0.04 N 0.04 K 0.01 C Shift Assignments>> C :: 175.330 CA :: 57.529 CB :: 39.205 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.100 HA :: 4.662 HB2 :: 2.876 HB3 :: 3.065 HD1 :: 7.234 HE1 :: 7.340 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 118.118 Ave N Shift Values>> N :: 120.69(4.18) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.660 CA :: 57.341 CB :: 64.671 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.657 HA :: 4.822 HB2 :: 3.807 HB3 :: 3.807 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.842 Ave N Shift Values>> N :: 116.3(3.95) 1.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 E 0.18 R 0.14 K 0.12 H 0.12 Q 0.11 M 0.03 P 0.01 C Shift Assignments>> C :: 175.470 CA :: 60.066 CB :: 29.527 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.573 HA :: 4.436 HB2 :: 2.764 HB3 :: 3.553 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 127.493 Ave N Shift Values>> N :: 119.95(4.79) 1.S7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 59.597 CB :: 63.355 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.073 HA :: 4.483 HB2 :: 3.929 HB3 :: 3.985 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 121.066 Ave N Shift Values>> N :: 116.3(3.95) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 C 0.32 G 0.12 R 0.06 A 0.06 C Shift Assignments>> C :: 175.510 CA :: 55.280 CB :: 43.357 CG :: 25.066 CD1 :: 26.451 CD2 :: 22.594 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.723 HA :: 4.419 HB2 :: 1.371 HB3 :: 1.371 HG :: 0.915 HD11 :: 0.687 HD12 :: 0.687 HD13 :: 0.687 HD21 :: 0.687 HD22 :: 0.687 HD23 :: 0.687 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 125.683 Ave N Shift Values>> N :: 121.98(4.07) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.18 Q 0.15 C 0.15 K 0.15 H 0.15 R 0.14 M 0.04 L 0.01 C Shift Assignments>> CA :: 58.140 CB :: 29.460 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.178 HA :: 5.035 HB2 :: 3.010 HB3 :: 3.411 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 123.538 Ave N Shift Values>> N :: 119.95(4.79) 1.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.13 C Shift Assignments>> C :: 176.850 CA :: 63.825 CB :: 31.782 CG :: 27.100 CD :: 50.592 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.606 HB2 :: 1.956 HB3 :: 2.332 HG2 :: 2.009 HG3 :: 2.006 HD2 :: 3.571 HD3 :: 3.803 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.Q11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.27 C 0.27 Q 0.19 R 0.14 M 0.07 E 0.03 C Shift Assignments>> C :: 175.170 CA :: 57.999 CB :: 28.963 CG :: 32.550 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.572 HA :: 3.872 HB2 :: 1.630 HB3 :: 1.637 HG2 :: 1.851 HG3 :: 1.851 HE21 :: 6.766 HE22 :: 7.332 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 123.033 NE2 :: 112.086 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 R 0.27 K 0.18 G 0.1 C Shift Assignments>> C :: 176.110 CA :: 54.428 CB :: 33.567 CG :: 27.382 CD :: 43.357 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.300 HA :: 5.075 HB2 :: 1.589 HB3 :: 1.843 HG2 :: 1.379 HG3 :: 1.476 HD2 :: 3.082 HD3 :: 3.131 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 124.318 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.88 T 0.11 C Shift Assignments>> C :: 173.720 CA :: 58.282 CB :: 66.120 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.621 HA :: 4.795 HB2 :: 3.748 HB3 :: 3.748 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.060 Ave N Shift Values>> N :: 116.3(3.95) 1.R14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.36 K 0.16 G 0.05 C Shift Assignments>> C :: 174.870 CA :: 57.717 CB :: 30.936 CG :: 27.476 CD :: 43.169 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.007 HA :: 4.380 HB2 :: 1.852 HB3 :: 1.890 HG2 :: 1.679 HG3 :: 1.713 HD2 :: 2.964 HD3 :: 3.192 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.352 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.D15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 D 0.24 C 0.13 R 0.13 G 0.07 K 0.06 N 0.05 F 0.03 C Shift Assignments>> C :: 175.110 CA :: 52.173 CB :: 42.776 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 7.580 HA :: 4.681 HB2 :: 2.805 HB3 :: 2.805 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 114.167 Ave N Shift Values>> N :: 120.73(4.2) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.51 C 0.43 E 0.03 C Shift Assignments>> C :: 177.730 CA :: 61.194 CB :: 39.017 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.781 HA :: 4.653 HB2 :: 2.827 HB3 :: 3.381 HD1 :: 7.242 HE1 :: 7.336 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 123.542 Ave N Shift Values>> N :: 120.69(4.18) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.060 CA :: 58.375 CB :: 62.134 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.489 HA :: 4.060 HB2 :: 3.884 HB3 :: 3.929 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.789 Ave N Shift Values>> N :: 116.3(3.95) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.48 M 0.48 C 0.03 C Shift Assignments>> C :: 180.890 CA :: 54.616 CB :: 18.438 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.334 HA :: 4.117 HB1 :: 1.542 HB2 :: 1.542 HB3 :: 1.542 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.818 Ave N Shift Values>> N :: 123.23(3.7) 1.M19 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.36 K 0.14 G 0.04 C Shift Assignments>> C :: 177.770 CA :: 57.341 CB :: 30.466 CG :: 43.060(A) CE :: 27.286 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 7.998 HA :: 4.402 HB2 :: 1.892 HB3 :: 2.031 HG2 :: 2.962 HG3 :: 3.189 HE1 :: 1.705 HE2 :: 1.705 HE3 :: 1.705 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 120.704 Ave N Shift Values>> N :: 120.1(3.88) 1.T20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 176.640 CA :: 66.738 CB :: 68.366 CG2 :: 21.274 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.252 HA :: 4.079 HB :: 3.647 HG21 :: 0.989 HG22 :: 0.989 HG23 :: 0.989 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.925 Ave N Shift Values>> N :: 115.7(5.05) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.38 R 0.15 M 0.01 C Shift Assignments>> C :: 179.110 CA :: 59.597 CB :: 32.346 CG :: 25.033 CD :: 29.261 CE :: 41.853 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.600 HA :: 3.883 HB2 :: 1.821 HB3 :: 1.821 HG2 :: 1.346 HG3 :: 1.508 HD2 :: 1.621 HD3 :: 1.621 HE2 :: 2.901 HE3 :: 2.901 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.037 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.H22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.24 C 0.2 K 0.12 Q 0.12 E 0.09 H 0.08 L 0.08 P 0.02 C Shift Assignments>> C :: 178.490 CA :: 59.409 CB :: 27.365 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.152 HA :: 4.239 HB2 :: 3.140 HB3 :: 3.506 HD2 :: 7.179 HE1 :: 7.682 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 118.899 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.38 R 0.03 C Shift Assignments>> C :: 179.620 CA :: 58.438 CB :: 41.240 CG :: 27.060 CD1 :: 24.728 CD2 :: 24.728 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.890 HA :: 3.869 HB2 :: 1.626 HB3 :: 1.881 HG :: 1.649 HD11 :: 1.164 HD12 :: 1.164 HD13 :: 1.164 HD21 :: 0.959 HD22 :: 0.959 HD23 :: 0.959 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.346 Ave N Shift Values>> N :: 121.98(4.07) 1.R24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.36 K 0.1 G 0.05 L 0.02 C Shift Assignments>> C :: 178.720 CA :: 58.281 CB :: 29.809 CG :: 27.046 CD :: 43.154 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 7.289 HA :: 4.117 HB2 :: 1.881 HB3 :: 1.918 HG2 :: 1.685 HG3 :: 1.685 HD2 :: 3.187 HD3 :: 3.187 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 116.585 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.T25 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 :: 175.600 CA :: 63.919 CB :: 68.993 CG2 :: 20.898 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.731 HA :: 4.098 HB :: 4.023 HG21 :: 1.211 HG22 :: 1.211 HG23 :: 1.211 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 110.656 Ave N Shift Values>> N :: 115.7(5.05) 1.H26 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.93 S 0.06 C Shift Assignments>> C :: 175.400 CA :: 55.932 CB :: 29.057 CD2 :: 67.112(A) Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 7.139 HA :: 4.606 HB2 :: 3.036 HB3 :: 3.149 HD2 :: 6.514 HE1 :: 7.888 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 118.393 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.G27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.14 C 0.09 R 0.08 F 0.01 C Shift Assignments>> C :: 173.320 CA :: 44.937 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.767 HA2 :: 3.910 HA3 :: 3.985 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.746 Ave N Shift Values>> N :: 109.91(4.29) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 25 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 2 #Indeterminable: 0 Typing Results: #Consistent: 25 #Suspicious: 0 #Mistyped: 2 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 27 #Suspicious: 0 C Shift Results: #Consistent: 104 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 2 H Shift Results: #Consistent: 175 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 26 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.M19 Typing: Mistyped 1.M19 CG = 43.060(A), Expected = 32.07, Std = 1.4500, ChiSquare = 3.4740e-14 1.H26 Typing: Mistyped 1.H26 CD2 = 67.112(A), Expected = 119.84, Std = 3.3000, ChiSquare = 1.8136e-57