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: Indeterminable PRTL>> K 0.42 C 0.31 M 0.14 R 0.09 E 0.01 C Shift Assignments>> CA :: 55.021 CB :: 29.137 CG :: 32.977 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>> HA :: 4.064 HB2 :: 2.138 HB3 :: 2.138 HG2 :: 2.453 HG3 :: 2.453 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) 1.H2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 P 0.21 H 0.17 K 0.11 R 0.09 L 0.08 M 0.04 E 0.04 C Shift Assignments>> CA :: 51.840 CB :: 28.665 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 :: 9.092 HA :: 4.694 HB2 :: 3.243 HB3 :: 3.196 HD2 :: 7.324 HE1 :: 8.614 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 :: 121.530 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 K 0.21 D 0.18 F 0.11 Y 0.08 R 0.07 C 0.05 N 0.02 C Shift Assignments>> CA :: 55.723 CB :: 41.850 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.772 HA :: 4.486 HB2 :: 3.051 HB3 :: 3.051 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.913 Ave N Shift Values>> N :: 120.17(4.64) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.64 L 0.25 C 0.08 C Shift Assignments>> CA :: 52.001 CB :: 21.829 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.043 HA :: 4.523 HB1 :: 1.257 HB2 :: 1.257 HB3 :: 1.257 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.479 Ave N Shift Values>> N :: 123.23(3.54) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.21 N 0.11 F 0.1 K 0.09 Y 0.07 C 0.05 R 0.01 C Shift Assignments>> CA :: 54.386 CB :: 41.033 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 :: 8.617 HA :: 4.920 HB2 :: 3.130 HB3 :: 2.545 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 :: 121.946 Ave N Shift Values>> N :: 120.65(3.86) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.35 E 0.08 M 0.08 R 0.06 HN Overlap>> 1.D23 1.D23 C Shift Assignments>> CA :: 56.296 CB :: 29.163 CG :: 33.693 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 :: 9.426 HA :: 4.341 HB2 :: 2.426 HB3 :: 2.297 HG2 :: 2.606 HG3 :: 2.473 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 :: 124.202 Ave N Shift Values>> N :: 120.67(3.48) 1.K7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.43 R 0.07 V 0.02 C Shift Assignments>> CA :: 58.434 CB :: 32.476 CG :: 24.891 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 :: 8.677 HA :: 4.207 HB2 :: 1.896 HB3 :: 1.896 HG2 :: 1.561 HG3 :: 1.561 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.909 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 C 0.16 Y 0.09 F 0.07 D 0.06 E 0.06 M 0.03 L 0.01 C Shift Assignments>> CA :: 53.774 CB :: 37.621 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 :: 8.758 HA :: 4.651 HB2 :: 3.029 HB3 :: 2.985 HD21 :: 7.723 HD22 :: 6.985 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 :: 115.192 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.21 K 0.17 L 0.13 C 0.1 D 0.07 R 0.01 C Shift Assignments>> CA :: 58.056 CB :: 41.116 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 :: 7.780 HA :: 4.318 HB2 :: 2.748 HB3 :: 3.157 HD1 :: 6.801 HD2 :: 6.801 HE1 :: 7.006 HE2 :: 7.006 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 :: 121.936 Ave N Shift Values>> N :: 120.45(4.18) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> N 0.66 C 0.1 D 0.09 Y 0.04 F 0.04 L 0.01 M 0.01 E 0.01 C Shift Assignments>> CA :: 52.039 CB :: 38.071 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 :: 8.034 HA :: 4.874 HB2 :: 2.800 HB3 :: 2.359 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) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 K 0.24 D 0.14 F 0.09 R 0.08 Y 0.06 C 0.03 N 0.01 C Shift Assignments>> CB :: 42.171 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.540 HA :: 4.736 HB2 :: 3.034 HB3 :: 2.934 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 125.299 Ave N Shift Values>> N :: 120.17(4.64) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 R 0.35 K 0.05 C Shift Assignments>> CA :: 59.718 CB :: 29.165 CG :: 27.499 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 :: 8.691 HA :: 3.980 HB2 :: 1.977 HB3 :: 1.900 HG2 :: 1.827 HG3 :: 1.670 HD2 :: 3.220 HD3 :: 3.220 HE :: 7.315 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 :: 121.669 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.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 R 0.42 K 0.06 C Shift Assignments>> CA :: 59.011 CB :: 30.202 CG :: 27.079 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 :: 7.664 HA :: 3.896 HB2 :: 1.750 HB3 :: 1.750 HG2 :: 1.608 HG3 :: 1.500 HD2 :: 3.145 HD3 :: 3.145 HE :: 7.171 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 :: 121.192 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.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.95 T 0.04 C Shift Assignments>> CA :: 63.994 CB :: 63.905 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.383 HA :: 4.268 HB2 :: 4.328 HB3 :: 4.131 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 :: 116.634 Ave N Shift Values>> N :: 116.28(3.52) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.13 Y 0.13 C 0.12 E 0.1 S 0.09 K 0.09 R 0.08 H 0.07 M 0.05 L 0.03 V 0.01 D 0.01 T 0.01 C Shift Assignments>> CA :: 57.929 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 :: 8.332 HA :: 4.225 HB2 :: 1.457 HB3 :: 1.995 HG :: 1.458 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 :: 122.480 Ave N Shift Values>> N :: 121.86(3.9) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.42 K 0.09 C Shift Assignments>> CA :: 58.821 CB :: 30.029 CG :: 27.492 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 :: 8.012 HA :: 4.065 HB2 :: 1.954 HB3 :: 1.954 HG2 :: 1.801 HG3 :: 1.707 HD2 :: 3.206 HD3 :: 3.206 HE :: 7.295 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 :: 120.318 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.N17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.25 Y 0.17 D 0.17 F 0.16 C 0.13 L 0.07 E 0.01 M 0.01 C Shift Assignments>> CA :: 55.163 CB :: 38.919 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 :: 8.132 HA :: 4.728 HB2 :: 2.983 HB3 :: 2.863 HD21 :: 7.766 HD22 :: 6.706 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 :: 115.991 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> CA :: 45.875 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.694 HA2 :: 4.057 HA3 :: 4.357 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.357 Ave N Shift Values>> N :: 109.67(3.87) 1.D19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.19 K 0.18 L 0.15 D 0.1 C 0.09 R 0.02 C Shift Assignments>> CA :: 57.556 CB :: 41.169 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 :: 8.429 HA :: 4.365 HB2 :: 2.883 HB3 :: 2.780 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 :: 120.315 Ave N Shift Values>> N :: 120.65(3.86) 1.C20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.29 C 0.17 Y 0.17 F 0.13 D 0.09 E 0.06 L 0.03 M 0.03 C Shift Assignments>> CA :: 55.040 CB :: 38.041 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.246 HA :: 4.259 HB2 :: 2.961 HB3 :: 2.898 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 :: 112.361 Ave N Shift Values>> N :: 120.17(4.64) 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.51 D 0.24 C 0.06 L 0.06 F 0.05 Y 0.04 C Shift Assignments>> CA :: 52.060 CB :: 39.546 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 :: 7.442 HA :: 4.998 HB2 :: 3.017 HB3 :: 2.665 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 :: 113.818 Ave N Shift Values>> N :: 120.65(3.86) 1.N22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.23 N 0.21 F 0.16 Y 0.15 L 0.11 C 0.1 C Shift Assignments>> CA :: 55.059 CB :: 39.567 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 :: 7.200 HA :: 4.842 HB2 :: 3.044 HB3 :: 2.910 HD21 :: 8.035 HD22 :: 7.158 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) 1.D23 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.27 C 0.25 K 0.24 R 0.06 H 0.06 E 0.04 V 0.02 HN Overlap>> 1.E6 1.E6 C Shift Assignments>> CA :: 56.471 CB :: 33.848(S) 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 :: 9.424 HA :: 4.418 HB2 :: 2.938 HB3 :: 2.938 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 :: 124.273 Ave N Shift Values>> N :: 120.65(3.86) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 D 0.2 C 0.08 F 0.07 Y 0.07 L 0.05 C Shift Assignments>> CA :: 53.216 CB :: 39.054 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 :: 8.506 HA :: 4.730 HB2 :: 2.920 HB3 :: 2.861 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 :: 117.345 Ave N Shift Values>> N :: 120.65(3.86) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.87 R 0.04 V 0.03 P 0.03 C Shift Assignments>> CB :: 34.196 CG :: 25.174 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 :: 8.057 HA :: 4.793 HB2 :: 2.172 HB3 :: 2.113 HG2 :: 1.353 HG3 :: 1.353 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 :: 117.663 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.16 C 0.15 Y 0.13 F 0.13 E 0.07 K 0.06 R 0.06 H 0.05 V 0.04 T 0.04 M 0.03 L 0.02 C Shift Assignments>> CA :: 59.007 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 :: 7.261 HA :: 4.074 HB2 :: 1.728 HB3 :: 1.557 HG :: 1.549 HD11 :: 0.861 HD12 :: 0.861 HD13 :: 0.861 HD21 :: 0.836 HD22 :: 0.836 HD23 :: 0.836 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) 1.L27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.13 Y 0.12 C 0.12 E 0.1 S 0.09 K 0.09 R 0.08 H 0.07 M 0.05 L 0.03 D 0.01 V 0.01 T 0.01 C Shift Assignments>> CA :: 57.906 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 :: 8.316 HA :: 4.034 HB2 :: 1.725 HB3 :: 1.604 HG :: 1.518 HD11 :: 0.840 HD12 :: 0.840 HD13 :: 0.840 HD21 :: 0.903 HD22 :: 0.903 HD23 :: 0.903 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 :: 119.590 Ave N Shift Values>> N :: 121.86(3.9) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.34 R 0.14 E 0.05 M 0.05 C Shift Assignments>> CA :: 55.103 CB :: 28.263 CG :: 33.699 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 :: 7.986 HA :: 4.093 HB2 :: 2.238 HB3 :: 2.192 HG2 :: 2.573 HG3 :: 2.426 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 :: 119.107 Ave N Shift Values>> N :: 120.67(3.48) 1.M29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 M 0.22 E 0.17 K 0.17 Y 0.03 H 0.02 R 0.02 V 0.02 F 0.01 C Shift Assignments>> CA :: 56.931 CB :: 34.804 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 :: 9.093 HA :: 4.462 HB2 :: 2.432 HB3 :: 2.432 HG2 :: 2.913 HG3 :: 2.913 HE1 :: 2.154 HE2 :: 2.154 HE3 :: 2.154 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 :: 118.565 Ave N Shift Values>> N :: 120.09(3.57) 1.G30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> CA :: 46.630 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.455 HA2 :: 3.623 HA3 :: 3.779 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.596 Ave N Shift Values>> N :: 109.67(3.87) 1.Y31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.12 H 0.12 R 0.11 K 0.1 L 0.1 E 0.08 C 0.07 F 0.06 Y 0.06 D 0.05 S 0.03 N 0.01 A 0.01 C Shift Assignments>> CA :: 56.282 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 :: 7.269 HA :: 4.390 HB2 :: 2.800 HB3 :: 2.604 HD1 :: 6.274 HD2 :: 6.274 HE1 :: 6.545 HE2 :: 6.545 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) 1.Y32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 Y 0.14 F 0.13 S 0.11 E 0.09 K 0.08 R 0.07 H 0.06 M 0.05 L 0.03 V 0.01 T 0.01 D 0.01 C Shift Assignments>> CA :: 58.207 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 :: 8.370 HA :: 4.199 HB2 :: 2.323 HB3 :: 2.122 HD1 :: 6.814 HD2 :: 6.814 HE1 :: 6.881 HE2 :: 6.881 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 :: 114.324 Ave N Shift Values>> N :: 120.52(4.2) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.29 R 0.1 K 0.09 N 0.06 C 0.04 F 0.04 Y 0.02 G 0.01 C Shift Assignments>> CA :: 52.623 CB :: 42.350 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.285 HA :: 5.857 HB2 :: 3.367 HB3 :: 3.033 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 :: 114.740 Ave N Shift Values>> N :: 120.17(4.64) 1.P34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.6 P 0.38 C Shift Assignments>> CA :: 66.434 CB :: 30.852 CG :: 29.344 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 :: 4.131 HB2 :: 2.385 HB3 :: 2.076 HG2 :: 1.669 HG3 :: 2.121 HD2 :: 3.714 HD3 :: 3.318 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.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.5 P 0.38 C 0.11 C Shift Assignments>> CA :: 65.514 CB :: 31.334 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 :: 7.748 HA :: 3.881 HB :: 2.001 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 :: 119.222 Ave N Shift Values>> N :: 121.14(4.54) 1.T36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 68.404 CB :: 68.404 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 :: 9.399 HA :: 3.931 HB :: 3.772 HG21 :: 1.097 HG22 :: 1.097 HG23 :: 1.097 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 :: 122.743 Ave N Shift Values>> N :: 115.42(4.75) 1.C37 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.199 HA :: 4.678 HB2 :: 2.532 HB3 :: 1.929 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 :: 111.474 Ave N Shift Values>> N :: 120.17(4.64) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.04 C Shift Assignments>> CA :: 46.553 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.544 HA2 :: 3.914 HA3 :: 3.982 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.101 Ave N Shift Values>> N :: 109.67(3.87) 1.F39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.15 M 0.12 D 0.1 H 0.1 R 0.09 K 0.08 C 0.06 E 0.06 F 0.05 Y 0.04 N 0.04 A 0.03 S 0.01 C Shift Assignments>> CA :: 55.509 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 :: 8.675 HA :: 4.846 HB2 :: 2.898 HB3 :: 3.499 HD1 :: 6.985 HD2 :: 6.985 HE1 :: 7.171 HE2 :: 7.171 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.758 Ave N Shift Values>> N :: 120.45(4.18) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 R 0.31 D 0.09 G 0.07 F 0.05 C 0.05 K 0.04 Y 0.03 C Shift Assignments>> CA :: 55.484 CB :: 43.550 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> HA :: 4.715 HB2 :: 3.280 HB3 :: 3.149 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 :: 116.643 Ave N Shift Values>> N :: 120.17(4.64) 1.NH241 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 39 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 38 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 40 #Suspicious: 0 C Shift Results: #Consistent: 75 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 229 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 34 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D23 Typing: Mistyped 1.D23 CB = 33.848(S), Expected = 40.88, Std = 1.6200, ChiSquare = 1.4200e-05