Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.V1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.51 V 0.47 C Shift Assignments>> CA :: 60.986 CB :: 32.799 CG1 :: 19.710 CG2 :: 20.285 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>> HA :: 3.764 HB :: 2.158 HG21 :: 0.955 HG22 :: 0.955 HG23 :: 0.955 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) 1.C2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.38 Y 0.35 C 0.12 D 0.09 L 0.02 C Shift Assignments>> CB :: 38.890 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.029 HB2 :: 3.008 HB3 :: 3.998 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.377 Ave N Shift Values>> N :: 120.17(4.64) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.44 C 0.35 Q 0.14 E 0.04 C Shift Assignments>> CA :: 55.882 CB :: 32.564 CG :: 33.812 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 :: 8.376 HA :: 4.706 HB2 :: 1.904 HB3 :: 2.014 HG2 :: 2.180 HG3 :: 2.075 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 :: 124.885 Ave N Shift Values>> N :: 120.67(3.48) 1.D4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 D 0.19 K 0.1 C 0.07 G 0.06 Y 0.05 N 0.01 C Shift Assignments>> CA :: 55.056 CB :: 43.228 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 :: 8.876 HA :: 5.148 HB2 :: 3.060 HB3 :: 2.608 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 121.930 Ave N Shift Values>> N :: 120.65(3.86) 1.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.23 A 0.1 G 0.09 C Shift Assignments>> CA :: 54.430 CB :: 43.361 CG :: 27.260 CD1 :: 25.380 CD2 :: 22.368 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 :: 9.373 HA :: 4.700 HB2 :: 2.089 HG :: 1.711 HD21 :: 0.894 HD22 :: 0.894 HD23 :: 0.894 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 :: 119.092 Ave N Shift Values>> N :: 121.86(3.9) 1.N6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.41 D 0.3 K 0.08 G 0.06 C 0.05 N 0.03 Y 0.02 C Shift Assignments>> CA :: 53.017 CB :: 42.915 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 :: 7.398 HA :: 4.918 HB2 :: 3.091 HB3 :: 2.639 HD21 :: 7.536 HD22 :: 7.973 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 :: 117.782 ND2 :: 115.645 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.62 M 0.35 C 0.02 C Shift Assignments>> CA :: 54.108 CB :: 18.370 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.016 HA :: 4.152 HB1 :: 1.174 HB2 :: 1.174 HB3 :: 1.174 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 130.815 Ave N Shift Values>> N :: 123.23(3.54) 1.H8 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.69 W 0.24 H 0.06 C Shift Assignments>> CA :: 62.017 CB :: 25.596 CD2 :: 119.939 CE1 :: 136.183 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 :: 9.346 HA :: 4.335 HB2 :: 1.639(S) HB3 :: 1.029(S) HD2 :: 7.109 HE1 :: 8.538 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 :: 114.507 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 Y 0.26 E 0.23 M 0.03 V 0.02 K 0.01 HN Overlap>> 1.Y20 1.Y20 C Shift Assignments>> CA :: 59.789 CB :: 36.932 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.505 HA :: 4.434 HB2 :: 3.041 HB3 :: 2.757 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 116.419 Ave N Shift Values>> N :: 120.17(4.64) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 E 0.25 K 0.11 Q 0.08 C Shift Assignments>> CA :: 60.177 CB :: 28.147 CG :: 35.560 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 :: 8.848 HA :: 4.082 HB2 :: 2.065 HG2 :: 2.320 HG3 :: 2.397 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 :: 119.951 Ave N Shift Values>> N :: 120.67(3.48) 1.M11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 M 0.44 C Shift Assignments>> CA :: 58.574 CB :: 31.841 CG :: 31.567 CE :: 17.016 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 :: 7.920 HA :: 4.107 HB2 :: 1.918 HB3 :: 2.024 HG2 :: 2.534 HG3 :: 2.389 HE1 :: 1.949 HE2 :: 1.949 HE3 :: 1.949 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 :: 121.293 Ave N Shift Values>> N :: 120.09(3.57) 1.W12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 W 0.3 C Shift Assignments>> CA :: 58.110 CB :: 28.680 CD1 :: 122.725 CE3 :: 119.961 CZ2 :: 114.614 CZ3 :: 122.543 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.383 HA :: 4.245 HB2 :: 3.445 HB3 :: 2.968 HD1 :: 6.699 HE1 :: 10.134 HE3 :: 7.642 HZ2 :: 7.215 HZ3 :: 7.086 HH2 :: 7.148 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 118.764 NE1 :: 128.200 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 Q 0.18 K 0.15 P 0.02 M 0.01 C Shift Assignments>> CA :: 59.211 CB :: 26.889 CG :: 32.872 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 :: 9.051 HA :: 4.235 HB2 :: 2.770 HB3 :: 1.818 HG2 :: 2.795 HG3 :: 2.540 HE21 :: 6.713 HE22 :: 7.338 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 :: 123.583 NE2 :: 109.946 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 Q 0.26 K 0.22 E 0.08 C Shift Assignments>> CA :: 58.935 CB :: 27.999 CG :: 34.165 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 :: 8.359 HA :: 3.975 HB2 :: 2.219 HB3 :: 2.396 HG2 :: 2.704 HG3 :: 2.530 HE21 :: 6.795 HE22 :: 7.604 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 :: 114.111 NE2 :: 111.818 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.24 A 0.12 G 0.06 C Shift Assignments>> CA :: 54.794 CB :: 43.107 CG :: 26.349 CD2 :: 22.083 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 :: 7.553 HA :: 4.471 HB2 :: 1.899 HB3 :: 1.688 HD21 :: 0.960 HD22 :: 0.960 HD23 :: 0.960 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 117.658 Ave N Shift Values>> N :: 121.86(3.9) 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 0.03 C Shift Assignments>> CA :: 46.260 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.859 HA2 :: 4.045 HA3 :: 4.438 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.380 Ave N Shift Values>> N :: 109.67(3.87) 1.H17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 H 0.33 W 0.3 C Shift Assignments>> CA :: 58.912 CB :: 29.782 CD2 :: 118.058 CE1 :: 137.469 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 :: 8.606 HA :: 4.233 HB2 :: 3.222 HB3 :: 2.972 HD2 :: 7.000 HE1 :: 7.917 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 :: 116.016 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.44 C 0.38 E 0.11 M 0.01 C Shift Assignments>> CA :: 59.405 CB :: 37.937 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.681 HA :: 4.020 HB2 :: 3.114 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 :: 119.185 Ave N Shift Values>> N :: 120.17(4.64) 1.Q19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 C 0.29 K 0.27 E 0.1 M 0.02 C Shift Assignments>> CA :: 57.548 CB :: 28.742 CG :: 34.080 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 :: 7.173 HA :: 4.284 HB2 :: 1.989 HG2 :: 2.219 HE21 :: 7.509 HE22 :: 6.930 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 :: 114.091 NE2 :: 112.544 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 HN Overlap>> 1.C9 1.C9 C Shift Assignments>> CA :: 58.801 CB :: 38.974 CD1 :: 132.677 CD2 :: 132.677 CE1 :: 118.209 CE2 :: 118.209 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 :: 7.442 HA :: 4.633 HB2 :: 3.124 HB3 :: 2.827 HD1 :: 6.993 HD2 :: 6.993 HE1 :: 6.838 HE2 :: 6.838 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 :: 116.340 Ave N Shift Values>> N :: 120.52(4.2) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 54.779 CB :: 63.040 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.372 HA :: 4.933 HB2 :: 3.644 HB3 :: 4.081 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 :: 123.873 Ave N Shift Values>> N :: 116.28(3.52) 1.P22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.88 C 0.11 C Shift Assignments>> CA :: 65.637 CB :: 31.840 CG :: 27.415 CD :: 50.334 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 :: 4.243 HB2 :: 2.353 HB3 :: 1.993 HG2 :: 2.053 HD2 :: 3.342 HD3 :: 3.628 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.K23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.47 C Shift Assignments>> CA :: 59.531 CB :: 31.668 CG :: 25.314 CD :: 29.027 CE :: 41.971 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 :: 8.225 HA :: 4.126 HB2 :: 1.879 HG2 :: 1.401 HG3 :: 1.517 HD2 :: 1.709 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 :: 121.196 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.69 C 0.3 C Shift Assignments>> CA :: 55.347 CB :: 39.369 CD1 :: 132.634 CD2 :: 132.634 CE1 :: 119.172 CE2 :: 119.172 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 :: 8.318 HA :: 4.324 HB2 :: 2.820 HB3 :: 3.151 HD1 :: 6.838 HD2 :: 6.838 HE1 :: 6.518 HE2 :: 6.518 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 :: 120.716 Ave N Shift Values>> N :: 120.52(4.2) 1.M25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 M 0.27 A 0.11 C Shift Assignments>> CA :: 56.843 CB :: 31.620 CG :: 33.891 CE :: 18.794 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 :: 8.636 HA :: 4.344 HB2 :: 2.169 HB3 :: 2.451 HG2 :: 2.378 HG3 :: 2.848 HE1 :: 2.277 HE2 :: 2.277 HE3 :: 2.277 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 :: 117.494 Ave N Shift Values>> N :: 120.09(3.57) 1.G26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> CA :: 45.915 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.290 HA2 :: 3.777 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.942 Ave N Shift Values>> N :: 109.67(3.87) 1.H27 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> H 0.36 W 0.32 C 0.31 C Shift Assignments>> CA :: 56.626 CB :: 29.875 CD2 :: 118.376 CE1 :: 136.196 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 :: 7.206 HA :: 4.566 HB2 :: 2.881 HB3 :: 2.985 HD2 :: 5.396(S) HE1 :: 8.421 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 :: 115.046 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Y28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.6 C 0.39 C Shift Assignments>> CA :: 61.449 CB :: 40.662 CD1 :: 133.975 CD2 :: 133.975 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 :: 8.199 HA :: 4.311 HB2 :: 3.088 HB3 :: 2.398 HD1 :: 6.725 HD2 :: 6.725 HE1 :: 6.513 HE2 :: 6.513 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 :: 114.431 Ave N Shift Values>> N :: 120.52(4.2) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.67 C 0.17 M 0.04 D 0.03 Y 0.03 E 0.02 C Shift Assignments>> CA :: 51.384 CB :: 37.055 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.466 HA :: 6.006 HB2 :: 3.000 HB3 :: 3.563 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 :: 119.776 Ave N Shift Values>> N :: 120.17(4.64) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 K 0.18 G 0.01 C Shift Assignments>> CA :: 61.244 CB :: 34.240 CG :: 26.876 CD :: 29.809 CE :: 41.981 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 :: 8.872 HA :: 3.594 HB2 :: 1.510 HB3 :: 1.681 HG2 :: 1.484 HG3 :: 1.279 HD2 :: 1.702 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 :: 119.011 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.48 C Shift Assignments>> CA :: 58.969 CB :: 32.325 CG :: 25.030 CD :: 29.582 CE :: 41.870 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 :: 7.183 HA :: 4.028 HB2 :: 1.305 HB3 :: 1.836 HG2 :: 1.308 HD2 :: 1.635 HD3 :: 1.694 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 117.963 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A32 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> M 0.56 A 0.4 C 0.02 C Shift Assignments>> CA :: 55.145 CB :: 18.092 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 11.370(S) HA :: 4.114 HB1 :: 1.469 HB2 :: 1.469 HB3 :: 1.469 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.495 Ave N Shift Values>> N :: 123.23(3.54) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 C 0.18 Y 0.13 D 0.08 E 0.07 M 0.04 L 0.02 C Shift Assignments>> CA :: 54.274 CB :: 37.793 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.904 HA :: 4.895 HB2 :: 2.605 HB3 :: 3.434 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 :: 109.017 Ave N Shift Values>> N :: 120.17(4.64) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 C 0.06 L 0.04 A 0.01 C Shift Assignments>> CA :: 47.128 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.130 HA2 :: 4.075 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.854 Ave N Shift Values>> N :: 109.67(3.87) 1.L35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.31 A 0.22 C Shift Assignments>> CA :: 54.259 CB :: 41.868 CG :: 26.805 CD1 :: 22.047 CD2 :: 26.108 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 :: 8.601 HA :: 4.498 HB2 :: 1.785 HB3 :: 1.659 HG :: 1.379 HD11 :: 0.829 HD12 :: 0.829 HD13 :: 0.829 HD21 :: 0.951 HD22 :: 0.951 HD23 :: 0.951 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 :: 118.448 Ave N Shift Values>> N :: 121.86(3.9) 1.C36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 D 0.26 Y 0.11 C 0.1 L 0.09 C Shift Assignments>> CA :: 54.051 CB :: 39.326 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.217 HA :: 4.548 HB2 :: 3.124 HB3 :: 3.275 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 :: 117.853 Ave N Shift Values>> N :: 120.17(4.64) 1.NH237 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 33 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 36 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 36 #Suspicious: 0 C Shift Results: #Consistent: 118 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 208 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 N Shift Results: #Consistent: 39 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H8 HB2 = 1.639(S), Expected = 3.10, Std = 0.3600, ChiSquare = 4.9424e-05 1.H8 HB3 = 1.029(S), Expected = 3.04, Std = 0.3800, ChiSquare = 1.2092e-07 1.H27 HD2 = 5.396(S), Expected = 7.00, Std = 0.4300, ChiSquare = 1.9130e-04 1.A32 H = 11.370(S), Expected = 8.20, Std = 0.6000, ChiSquare = 1.2685e-07