Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Consistent PRTL>> R 0.42 L 0.3 G 0.09 D 0.06 C 0.03 K 0.03 Y 0.03 C Shift Assignments>> C :: 171.5602 CA :: 43.4570 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) N Shift Assignments>> N :: 110.5600 Ave N Shift Values>> N :: 109.67(3.87) 1.K2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.35 C 0.34 R 0.29 C Shift Assignments>> C :: 176.9841 CA :: 56.6470 CB :: 31.5034 CG :: 24.7398 CD :: 27.9160 CE :: 42.1034 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 :: 7.2255 HB2 :: 1.8423 HB3 :: 1.7057 HG2 :: 1.4325 HD2 :: 1.7164 HD3 :: 1.5761 HE2 :: 2.9848 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 :: 110.7338 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q3 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 R 0.24 K 0.2 C Shift Assignments>> C :: 176.1453 CA :: 56.2088 CB :: 29.2540 CG :: 29.3310(S) 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 :: 8.7325 HA :: 4.3121 HB3 :: 2.0130 HG2 :: 2.3850 HG3 :: 2.0888 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 :: 122.4224 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.32 R 0.2 Q 0.01 C Shift Assignments>> C :: 176.2430 CA :: 56.1258 CB :: 29.3790 CG :: 30.3702 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 :: 8.5782 HA :: 4.3041 HB2 :: 1.9970 HG2 :: 2.3830 HG3 :: 2.0890 HE21 :: 7.5380 HE22 :: 6.9150 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 :: 122.2676 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.32 K 0.26 E 0.02 R 0.01 C Shift Assignments>> C :: 176.7807 CA :: 56.8318 CB :: 30.3850 CG :: 32.8343 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 :: 8.6167 HA :: 4.3221 HB2 :: 1.9720 HG2 :: 2.3062 HG3 :: 2.1065 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 :: 123.0754 Ave N Shift Values>> N :: 120.67(3.48) 1.S6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.7110 CA :: 58.5832 CB :: 63.6896 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.5032 HA :: 4.4614 HB2 :: 3.9535 HB3 :: 3.9230 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 :: 117.0464 Ave N Shift Values>> N :: 116.28(3.52) 1.S7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.2362 CA :: 58.4309 CB :: 63.8353 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.4253 HA :: 4.4714 HB2 :: 3.8950 HB3 :: 3.8328 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 :: 117.9602 Ave N Shift Values>> N :: 116.28(3.52) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.28 C 0.26 E 0.08 R 0.02 C Shift Assignments>> C :: 175.2591 CA :: 56.1382 CB :: 29.5469 CG :: 33.8108 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 :: 8.3477 HA :: 4.3058 HB2 :: 1.9915 HB3 :: 1.9098 HG2 :: 2.2867 HG3 :: 2.2066 HE21 :: 7.5360 HE22 :: 6.9830 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 :: 121.9975 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.24 K 0.2 L 0.19 D 0.14 C 0.12 I 0.04 R 0.01 N 0.01 C Shift Assignments>> C :: 174.9028 CA :: 57.3820 CB :: 41.0640 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 :: 8.4876 HA :: 4.8670 HB2 :: 2.7503 HB3 :: 2.5724 HD1 :: 6.8360 HD2 :: 6.8260 HE1 :: 6.7750 HE2 :: 6.7670 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 :: 121.0359 Ave N Shift Values>> N :: 120.52(4.2) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 C 0.46 C Shift Assignments>> C :: 174.3941 CA :: 59.4112 CB :: 41.0040 CG1 :: 27.9580 CG2 :: 18.0956 CD1 :: 13.2384 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 :: 9.3434 HA :: 4.3242 HB :: 1.6340 HG12 :: 1.4337 HG13 :: 1.2322 HG21 :: 0.9111 HG22 :: 0.9111 HG23 :: 0.9111 HD11 :: 0.8782 HD12 :: 0.8782 HD13 :: 0.8782 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 :: 123.0350 Ave N Shift Values>> N :: 121.46(4.28) 1.H11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.19 K 0.17 H 0.17 E 0.14 R 0.13 C 0.13 L 0.01 I 0.01 C Shift Assignments>> C :: 174.0311 CA :: 55.8560 CB :: 29.1932 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 :: 8.8180 HA :: 4.8160 HB2 :: 3.1308 HB3 :: 3.0029 HD1 :: 6.9800 HD2 :: 8.2300 HE1 :: 8.2300 HE2 :: 6.9800 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 :: 125.6873 ND1 :: 183.0380 NE2 :: 178.4760 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 E 0.17 R 0.14 H 0.13 Q 0.11 K 0.09 I 0.06 V 0.03 C Shift Assignments>> C :: 176.9071 CA :: 59.0178 CB :: 30.0324 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.8430 HA :: 4.3636 HB2 :: 2.7900 HB3 :: 2.3920 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 :: 131.3350 Ave N Shift Values>> N :: 120.17(4.64) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.36 K 0.08 I 0.07 Q 0.06 C Shift Assignments>> C :: 177.0304 CA :: 57.9469 CB :: 29.8124 CG :: 36.1698 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 :: 9.0254 HA :: 4.0952 HB2 :: 2.1949 HB3 :: 2.0426 HG3 :: 2.4190 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 :: 128.9784 Ave N Shift Values>> N :: 120.67(3.48) 1.N14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.27 D 0.24 L 0.15 C 0.15 N 0.12 I 0.04 K 0.01 C Shift Assignments>> C :: 175.7296 CA :: 56.1090 CB :: 39.7653 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 :: 9.0232 HA :: 4.6397 HB2 :: 3.0375 HB3 :: 2.6907 HD21 :: 7.9248 HD22 :: 7.1580 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 :: 120.6878 ND2 :: 119.6020 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 K 0.23 Q 0.15 R 0.11 H 0.1 E 0.06 V 0.06 C Shift Assignments>> C :: 176.7271 CA :: 57.7670 CB :: 32.8231 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.9380 HA :: 4.9460 HB2 :: 3.1790 HB3 :: 2.7267 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 115.1372 Ave N Shift Values>> N :: 120.17(4.64) 1.G16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.06 C 0.04 C Shift Assignments>> C :: 173.4848 CA :: 46.4297 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.0751 HA2 :: 4.1011 HA3 :: 4.0756 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.1773 Ave N Shift Values>> N :: 109.67(3.87) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.36 G 0.08 K 0.07 C Shift Assignments>> C :: 174.6971 CA :: 55.5659 CB :: 31.8610 CG :: 27.2496 CD :: 43.4652 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 :: 8.0616 HA :: 4.3685 HB2 :: 1.7080 HB3 :: 1.6340 HG2 :: 1.5711 HD2 :: 3.2037 HE :: 6.9600 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 :: 120.9540 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.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.25 K 0.13 N 0.1 Y 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 175.9272 CA :: 54.1426 CB :: 41.3500 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 :: 8.3561 HA :: 5.0987 HB2 :: 2.3442 HB3 :: 2.1374 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 :: 120.4036 Ave N Shift Values>> N :: 120.65(3.86) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 V 0.4 C Shift Assignments>> C :: 175.1231 CA :: 60.3818 CB :: 31.5163 CG1 :: 20.5786 CG2 :: 19.2812 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 :: 9.1286 HA :: 4.2043 HB :: 1.7097 HG11 :: 0.6426 HG12 :: 0.6426 HG13 :: 0.6426 HG21 :: 0.1656 HG22 :: 0.1656 HG23 :: 0.1656 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 :: 124.6613 Ave N Shift Values>> N :: 121.14(4.54) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.9400 CA :: 59.3598 CB :: 63.4196 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.8981 HA :: 3.9832 HB2 :: 3.7868 HB3 :: 3.7339 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 :: 122.5957 Ave N Shift Values>> N :: 116.28(3.52) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.64 I 0.21 C 0.1 V 0.02 C Shift Assignments>> C :: 179.8187 CA :: 56.0770 CB :: 18.3076 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.6861 HA :: 3.8501 HB1 :: 1.3629 HB2 :: 1.3629 HB3 :: 1.3629 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.1261 Ave N Shift Values>> N :: 123.23(3.54) 1.N22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.34 C 0.23 E 0.16 Y 0.14 D 0.05 I 0.01 L 0.01 K 0.01 C Shift Assignments>> C :: 175.8651 CA :: 54.6898 CB :: 37.3017 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 :: 8.4729 HA :: 4.5583 HB2 :: 2.9371 HB3 :: 2.8411 HD21 :: 7.7348 HD22 :: 6.9832 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 :: 113.5835 ND2 :: 112.8587 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 R 0.33 K 0.24 G 0.05 C Shift Assignments>> C :: 176.7659 CA :: 54.8770 CB :: 30.6972 CG :: 29.1578 CD :: 43.0518 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 :: 7.8611 HA :: 4.7554 HB2 :: 1.7231 HB3 :: 1.6333 HG2 :: 1.8710 HD2 :: 3.2418 HE :: 7.9170 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.5608 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.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 C 0.43 R 0.1 G 0.01 C Shift Assignments>> C :: 177.4389 CA :: 58.6446 CB :: 42.3960 CG :: 27.1755 CD1 :: 25.7198 CD2 :: 25.3638 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 :: 7.3029 HA :: 3.9918 HB2 :: 1.9153 HB3 :: 1.4384 HG :: 1.6587 HD11 :: 0.9855 HD12 :: 0.9855 HD13 :: 0.9855 HD21 :: 0.8948 HD22 :: 0.8948 HD23 :: 0.8948 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.2083 Ave N Shift Values>> N :: 121.86(3.9) 1.A25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.58 I 0.31 C 0.08 C Shift Assignments>> C :: 181.0675 CA :: 56.0713 CB :: 17.3073 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.8300 HA :: 4.0570 HB1 :: 1.4272 HB2 :: 1.4272 HB3 :: 1.4272 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.1919 Ave N Shift Values>> N :: 123.23(3.54) 1.A26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 C 0.04 I 0.04 C Shift Assignments>> C :: 180.8342 CA :: 54.6601 CB :: 18.1360 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2766 HA :: 4.1430 HB1 :: 1.4456 HB2 :: 1.4456 HB3 :: 1.4456 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.7830 Ave N Shift Values>> N :: 123.23(3.54) 1.H27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.28 C 0.25 K 0.11 E 0.1 Q 0.07 H 0.07 R 0.06 V 0.02 C Shift Assignments>> C :: 177.8569 CA :: 60.3818 CB :: 28.7523 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 :: 8.3949 HA :: 4.2043 HB2 :: 3.6492 HB3 :: 3.2763 HD1 :: 6.8580 HD2 :: 7.9180 HE1 :: 7.9150 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 :: 118.6747 ND1 :: 217.3870 NE2 :: 175.0140 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.46 C Shift Assignments>> C :: 178.5361 CA :: 57.8285 CB :: 41.8049 CG :: 27.1323 CD1 :: 23.6476 CD2 :: 22.2577 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 :: 9.0744 HA :: 3.9736 HB2 :: 1.9188 HB3 :: 1.5603 HG :: 1.6139 HD11 :: 1.1049 HD12 :: 1.1049 HD13 :: 1.1049 HD21 :: 0.8860 HD22 :: 0.8860 HD23 :: 0.8860 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 :: 119.1688 Ave N Shift Values>> N :: 121.86(3.9) 1.Q29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 Q 0.26 K 0.26 E 0.06 R 0.05 I 0.02 C Shift Assignments>> C :: 177.8304 CA :: 58.6446 CB :: 28.5774 CG :: 33.8974 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.4150 HA :: 3.9918 HB2 :: 2.1539 HB3 :: 2.1267 HG2 :: 2.5503 HG3 :: 2.3844 HE21 :: 7.5390 HE22 :: 6.8896 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 :: 115.8299 NE2 :: 112.2956 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.4 K 0.07 G 0.07 C Shift Assignments>> C :: 176.7576 CA :: 57.0522 CB :: 31.2690 CG :: 27.4588 CD :: 43.4652 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 :: 7.0122 HA :: 4.2607 HB2 :: 1.8060 HB3 :: 1.6610 HG2 :: 1.5530 HG3 :: 1.5523 HD2 :: 3.1727 HE :: 6.8580 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 :: 115.8482 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.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.39 C 0.3 V 0.13 E 0.04 K 0.03 R 0.03 H 0.03 Q 0.02 C Shift Assignments>> C :: 176.7271 CA :: 62.2503 CB :: 29.4645 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.5602 HA :: 3.8512 HB2 :: 2.6038 HB3 :: 1.9061 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 :: 124.5540 Ave N Shift Values>> N :: 120.17(4.64) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.26 A 0.05 C Shift Assignments>> C :: 178.4361 CA :: 55.6008 CB :: 41.8072 CD1 :: 25.4150 CD2 :: 22.5055 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 :: 8.0616 HA :: 4.2420 HB2 :: 1.7384 HB3 :: 1.5388 HG :: 1.7030 HD11 :: 0.8914 HD12 :: 0.8914 HD13 :: 0.8914 HD21 :: 0.8001 HD22 :: 0.8001 HD23 :: 0.8001 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 :: 118.2001 Ave N Shift Values>> N :: 121.86(3.9) 1.S33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.1940 CA :: 59.1052 CB :: 63.6500 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.7289 HA :: 4.3416 HB2 :: 3.9350 HB3 :: 3.9250 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.5688 Ave N Shift Values>> N :: 116.28(3.52) 1.R34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.47 C 0.4 G 0.07 K 0.04 C Shift Assignments>> C :: 177.1134 CA :: 56.7230 CB :: 30.5110 CG :: 27.1997 CD :: 43.4652 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 :: 8.1693 HA :: 4.3290 HB2 :: 1.8600 HB3 :: 1.9240 HG2 :: 1.6630 HG3 :: 1.7293 HD2 :: 3.1977 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 :: 122.6544 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.G35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 L 0.11 C 0.03 R 0.01 C Shift Assignments>> C :: 173.7401 CA :: 45.1914 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.2761 HA2 :: 3.9913 HA3 :: 3.9191 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.2820 Ave N Shift Values>> N :: 109.67(3.87) 1.A36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 C 0.02 C Shift Assignments>> C :: 177.8276 CA :: 52.4771 CB :: 19.4443 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2123 HA :: 4.3392 HB1 :: 1.3906 HB2 :: 1.3906 HB3 :: 1.3906 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.0534 Ave N Shift Values>> N :: 123.23(3.54) 1.R37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 R 0.32 K 0.15 G 0.09 C Shift Assignments>> C :: 175.5641 CA :: 56.1382 CB :: 30.7440 CG :: 29.1978 CD :: 43.4652 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 :: 8.3854 HA :: 4.3258 HB2 :: 1.8880 HB3 :: 1.7950 HG2 :: 1.6799 HD2 :: 3.1977 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 :: 121.2776 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.R38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.36 L 0.27 C 0.24 G 0.05 K 0.03 I 0.01 C Shift Assignments>> C :: 181.1691 CA :: 57.4080 CG :: 27.2496 CD :: 43.4652 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 :: 8.1112 HA :: 4.1734 HB2 :: 1.8490 HB3 :: 1.7110 HG2 :: 1.5911 HD2 :: 3.1977 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 :: 128.1108 Ave N Shift Values>> N :: 120.8(3.68) NE :: 84.63(1.68) NH1 :: 73.82(4.62) NH2 :: 73.26(3.32) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 37 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 37 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 38 #Suspicious: 0 C Shift Results: #Consistent: 143 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 232 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 45 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.Q3 Typing: Mistyped 1.Q3 CG = 29.3310(S), Expected = 33.76, Std = 1.1100, ChiSquare = 6.6048e-05