Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.C1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.37 N 0.34 C 0.16 D 0.04 E 0.04 L 0.01 C Shift Assignments>> CB :: 38.147 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> HA :: 4.423 HB2 :: 3.354 HB3 :: 3.247 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) 1.R2 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.39 R 0.31 K 0.2 G 0.08 C Shift Assignments>> CA :: 55.032 CB :: 33.095 CG :: 25.943 CD :: 43.307 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 :: 8.480 HA :: 4.683 HB2 :: 1.943 HB3 :: 1.797 HG2 :: 1.663 HG3 :: 1.439 HD2 :: 3.194 HD3 :: 3.194 HE :: 7.155 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>> NE :: 124.609(A) 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.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.38 L 0.27 N 0.12 K 0.11 C 0.05 R 0.04 C Shift Assignments>> CA :: 52.718 CB :: 41.756 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.807 HA :: 4.882 HB2 :: 3.285 HB3 :: 2.706 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 :: 121.579 Ave N Shift Values>> N :: 120.65(3.86) 1.R4 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> C 0.37 R 0.35 K 0.23 G 0.03 C Shift Assignments>> CA :: 57.024 CB :: 31.934 CG :: 28.262 CD :: 43.093 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 :: 8.854 HA :: 4.456 HB2 :: 2.158 HB3 :: 1.993 HG2 :: 1.859 HG3 :: 1.674 HD2 :: 3.291 HD3 :: 3.291 HE :: 7.212 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 :: 119.673 NE :: 124.710(A) 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.I5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 C 0.2 I 0.03 C Shift Assignments>> CA :: 52.868 CB :: 37.676 CG1 :: 25.647 CG2 :: 17.453 CD1 :: 14.031 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.191 HA :: 4.724 HB :: 2.237 HG12 :: 1.466 HG13 :: 0.858 HG21 :: 0.910 HG22 :: 0.910 HG23 :: 0.910 HD11 :: 0.733 HD12 :: 0.733 HD13 :: 0.733 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 :: 114.549 Ave N Shift Values>> N :: 121.46(4.28) 1.P6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.23 C Shift Assignments>> CA :: 64.149 CB :: 32.500 CG :: 28.170 CD :: 51.253 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 :: 4.275 HB2 :: 2.491 HB3 :: 1.914 HG2 :: 2.186 HG3 :: 1.993 HD2 :: 3.862 HD3 :: 3.522 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.Q7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.24 Q 0.21 R 0.05 E 0.04 I 0.03 M 0.01 C Shift Assignments>> CA :: 59.767 CB :: 28.593 CG :: 33.721 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 :: 8.739 HA :: 3.898 HB2 :: 2.260 HB3 :: 2.091 HG2 :: 2.476 HG3 :: 2.395 HE21 :: 7.638 HE22 :: 6.920 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 :: 124.523 NE2 :: 112.155 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 C 0.28 N 0.14 M 0.13 K 0.03 I 0.02 D 0.01 Q 0.01 C Shift Assignments>> CA :: 55.528 CB :: 36.672 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 :: 8.915 HA :: 4.434 HB2 :: 2.811 HB3 :: 2.811 HD21 :: 7.685 HD22 :: 6.901 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 :: 114.518 ND2 :: 113.428 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> CA :: 65.798 CB :: 31.257 CG1 :: 22.050 CG2 :: 21.641 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 :: 7.390 HA :: 3.773 HB :: 2.177 HG11 :: 0.958 HG12 :: 0.958 HG13 :: 0.958 HG21 :: 1.001 HG22 :: 1.001 HG23 :: 1.001 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 :: 122.634 Ave N Shift Values>> N :: 121.14(4.54) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.3 I 0.13 M 0.06 N 0.04 D 0.02 K 0.01 L 0.01 C Shift Assignments>> CA :: 57.419 CB :: 37.378 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.664 HA :: 4.571 HB2 :: 3.031 HB3 :: 2.717 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 :: 118.759 Ave N Shift Values>> N :: 120.17(4.64) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.16 K 0.16 E 0.16 I 0.1 R 0.02 C Shift Assignments>> CA :: 59.306 CB :: 28.194 CG :: 34.893 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 :: 9.108 HA :: 3.913 HB2 :: 2.184 HB3 :: 2.073 HG2 :: 2.506 HG3 :: 2.436 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 :: 120.009 Ave N Shift Values>> N :: 120.67(3.48) 1.Q12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.24 K 0.22 R 0.09 E 0.04 I 0.02 M 0.01 C Shift Assignments>> CA :: 58.783 CB :: 28.011 CG :: 33.727 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 :: 7.553 HA :: 4.054 HB2 :: 2.261 HB3 :: 2.261 HG2 :: 2.516 HG3 :: 2.426 HE21 :: 7.388 HE22 :: 6.932 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.106 NE2 :: 112.010 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 M 0.4 C Shift Assignments>> CA :: 59.340 CB :: 32.420 CG :: 32.563 CE :: 17.329 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 :: 8.006 HA :: 4.094 HB2 :: 2.392 HB3 :: 2.392 HG2 :: 2.669 HG3 :: 2.526 HE1 :: 1.974 HE2 :: 1.974 HE3 :: 1.974 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.210 Ave N Shift Values>> N :: 120.09(3.57) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.4 R 0.05 V 0.03 Q 0.02 C Shift Assignments>> CA :: 58.884 CB :: 32.894 CG :: 24.868 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 :: 8.314 HA :: 4.133 HB2 :: 1.995 HB3 :: 1.995 HG2 :: 1.408 HG3 :: 1.355 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.285 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 K 0.47 C Shift Assignments>> CA :: 59.000 CB :: 32.109 CG :: 25.027 CD :: 29.396 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 :: 8.402 HA :: 4.077 HB2 :: 1.955 HB3 :: 1.955 HG2 :: 1.589 HG3 :: 1.499 HD2 :: 1.705 HD3 :: 1.705 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.186 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.64 D 0.18 C 0.1 L 0.04 C Shift Assignments>> CA :: 52.852 CB :: 38.677 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 :: 7.829 HA :: 4.863 HB2 :: 3.081 HB3 :: 2.817 HD21 :: 7.547 HD22 :: 6.990 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 :: 114.651 ND2 :: 111.366 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G17 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>> CA :: 46.402 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.815 HA2 :: 4.011 HA3 :: 4.228 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.725 Ave N Shift Values>> N :: 109.67(3.87) 1.K18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.52 C 0.47 HN Overlap>> 1.C39 1.C39 C Shift Assignments>> CA :: 56.758 CB :: 32.274 CG :: 24.854 CD :: 29.588 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 :: 8.276 HA :: 4.210 HB2 :: 1.947 HB3 :: 1.737 HG2 :: 1.430 HG3 :: 1.430 HD2 :: 1.611 HD3 :: 1.611 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 :: 116.456 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 M 0.21 Q 0.17 E 0.16 K 0.14 H 0.02 R 0.02 V 0.01 N 0.01 C Shift Assignments>> CA :: 56.156 CB :: 34.939 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.354 HA :: 4.293 HB2 :: 3.070 HB3 :: 3.070 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 :: 114.234 Ave N Shift Values>> N :: 120.17(4.64) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.57 L 0.23 R 0.11 C 0.04 D 0.02 C Shift Assignments>> CA :: 44.564 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.485 HA2 :: 3.641 HA3 :: 4.251 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.125 Ave N Shift Values>> N :: 109.67(3.87) 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.27 N 0.09 R 0.09 G 0.06 K 0.06 C 0.06 C Shift Assignments>> CA :: 51.255 CB :: 42.420 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 :: 7.159 HA :: 4.907 HB2 :: 2.817 HB3 :: 2.707 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 :: 121.894 Ave N Shift Values>> N :: 120.65(3.86) 1.P22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.83 C 0.16 C Shift Assignments>> CA :: 64.802 CB :: 32.142 CG :: 27.219 CD :: 51.201 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 :: 4.390 HB2 :: 2.394 HB3 :: 2.038 HG2 :: 2.082 HG3 :: 2.082 HD2 :: 4.092 HD3 :: 3.962 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.R23 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Anomalous PRTL>> R 0.46 C 0.41 K 0.06 G 0.04 C Shift Assignments>> CA :: 57.492 CB :: 30.017 CG :: 27.324 CD :: 43.060 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 :: 8.480 HA :: 4.271 HB2 :: 1.956 HB3 :: 1.854 HG2 :: 1.734 HG3 :: 1.734 HD2 :: 3.239 HD3 :: 3.239 HE :: 7.519 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>> NE :: 124.463(A) 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.M24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 A 0.3 C 0.22 C Shift Assignments>> CA :: 53.991 CB :: 32.924 CG :: 32.635 CE :: 17.302 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 :: 8.010 HA :: 4.844 HB2 :: 2.288 HB3 :: 2.132 HG2 :: 2.648 HG3 :: 2.410 HE1 :: 2.075 HE2 :: 2.075 HE3 :: 2.075 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.930 Ave N Shift Values>> N :: 120.09(3.57) 1.S25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 S 0.05 C Shift Assignments>> CA :: 60.908 CB :: 67.561 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.898 HA :: 4.319 HB2 :: 3.902 HB3 :: 3.902 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 :: 116.581 Ave N Shift Values>> N :: 116.28(3.52) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> CA :: 64.817 CB :: 68.728 CG2 :: 21.909 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.168 HA :: 4.145 HB :: 4.266 HG21 :: 1.263 HG22 :: 1.263 HG23 :: 1.263 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 :: 115.366 Ave N Shift Values>> N :: 115.42(4.75) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.82 C 0.17 C Shift Assignments>> CA :: 64.004 CB :: 37.619 CG1 :: 28.583 CG2 :: 17.254 CD1 :: 12.558 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.711 HA :: 3.835 HB :: 1.931 HG12 :: 1.576 HG13 :: 1.274 HG21 :: 0.857 HG22 :: 0.857 HG23 :: 0.857 HD11 :: 0.895 HD12 :: 0.895 HD13 :: 0.895 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.919 Ave N Shift Values>> N :: 121.46(4.28) 1.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.47 M 0.38 C 0.06 I 0.03 V 0.02 L 0.01 C Shift Assignments>> CA :: 55.552 CB :: 19.217 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.343 HA :: 3.814 HB1 :: 1.409 HB2 :: 1.409 HB3 :: 1.409 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.039 Ave N Shift Values>> N :: 123.23(3.54) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 Q 0.27 K 0.26 E 0.06 R 0.06 M 0.02 I 0.01 C Shift Assignments>> CA :: 58.059 CB :: 28.600 CG :: 33.843 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 :: 7.947 HA :: 3.854 HB2 :: 2.133 HB3 :: 2.069 HG2 :: 2.541 HG3 :: 2.427 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 :: 111.810 Ave N Shift Values>> N :: 120.67(3.48) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.33 G 0.03 R 0.03 C Shift Assignments>> CA :: 56.382 CB :: 42.856 CG :: 26.966 CD1 :: 24.526 CD2 :: 23.376 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 :: 7.727 HA :: 4.377 HB2 :: 1.892 HB3 :: 1.653 HG :: 1.680 HD11 :: 0.906 HD12 :: 0.906 HD13 :: 0.906 HD21 :: 0.871 HD22 :: 0.871 HD23 :: 0.871 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.780 Ave N Shift Values>> N :: 121.86(3.9) 1.Q31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 Q 0.27 K 0.25 E 0.06 M 0.05 R 0.02 C Shift Assignments>> CA :: 58.187 CB :: 29.583 CG :: 33.682 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 :: 8.191 HA :: 4.483 HB2 :: 2.155 HB3 :: 2.155 HG2 :: 2.454 HG3 :: 2.283 HE21 :: 7.205 HE22 :: 6.494 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 :: 115.034 NE2 :: 108.981 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.41 L 0.24 N 0.18 K 0.08 C 0.05 R 0.01 C Shift Assignments>> CA :: 52.998 CB :: 41.263 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.115 HA :: 5.667 HB2 :: 3.219 HB3 :: 2.772 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 :: 115.572 Ave N Shift Values>> N :: 120.17(4.64) 1.P33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.18 C Shift Assignments>> CA :: 66.221 CB :: 30.570 CG :: 28.071 CD :: 50.390 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 :: 4.290 HB2 :: 2.336 HB3 :: 1.826 HG2 :: 2.028 HG3 :: 2.028 HD2 :: 3.723 HD3 :: 3.376 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.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.45 R 0.07 C Shift Assignments>> CA :: 58.681 CB :: 32.600 CG :: 24.854 CD :: 29.089 CE :: 41.856 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 :: 7.390 HA :: 4.176 HB2 :: 1.857 HB3 :: 1.467 HG2 :: 1.334 HG3 :: 1.334 HD2 :: 1.758 HD3 :: 1.641 HE2 :: 2.881 HE3 :: 2.881 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 :: 119.009 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T35 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> T 0.86 C 0.12 C Shift Assignments>> CA :: 62.742 CB :: 67.792 CG2 :: 22.117 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 :: 10.301(S) HA :: 3.904 HB :: 3.834 HG21 :: 1.014 HG22 :: 1.014 HG23 :: 1.014 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 :: 123.086 Ave N Shift Values>> N :: 115.42(4.75) 1.C36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.24 Q 0.23 C 0.19 K 0.16 E 0.06 H 0.04 R 0.03 V 0.01 C Shift Assignments>> CA :: 55.492 CB :: 34.270 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.663 HA :: 4.877 HB2 :: 3.277 HB3 :: 2.967 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 :: 112.408 Ave N Shift Values>> N :: 120.17(4.64) 1.G37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.06 L 0.05 C Shift Assignments>> CA :: 46.936 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.589 HA2 :: 4.021 HA3 :: 4.069 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.278 Ave N Shift Values>> N :: 109.67(3.87) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.5 C 0.4 R 0.05 Q 0.01 C Shift Assignments>> CA :: 54.582 CB :: 31.948 CG :: 24.402 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 :: 8.941 HA :: 4.465 HB2 :: 2.080 HB3 :: 1.652 HG2 :: 1.268 HG3 :: 1.215 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.531 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.3 C 0.11 L 0.11 HN Overlap>> 1.K18 1.K18 C Shift Assignments>> CA :: 54.101 CB :: 39.350 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.272 HA :: 4.587 HB2 :: 3.253 HB3 :: 3.253 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 :: 116.354 Ave N Shift Values>> N :: 120.17(4.64) 1.NH240 Overall Status: Residue type NH2 not supported. ########################################################################### Overall Results: #Consistent: 35 #Clerical: 0 #Suspicious: 1 #Anomalous: 3 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 39 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 39 #Suspicious: 0 C Shift Results: #Consistent: 117 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 254 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 38 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 3 Error Summary: 1.R2 NE = 124.609(A), Expected = 84.63, Std = 1.6800, ChiSquare = 0.0000e+00 1.R4 NE = 124.710(A), Expected = 84.63, Std = 1.6800, ChiSquare = 0.0000e+00 1.R23 NE = 124.463(A), Expected = 84.63, Std = 1.6800, ChiSquare = 0.0000e+00 1.T35 H = 10.301(S), Expected = 8.24, Std = 0.6200, ChiSquare = 8.8675e-04