Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.Y1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.48 C 0.29 F 0.22 C Shift Assignments>> CA :: 57.9478 CB :: 38.6229 CD2 :: 133.3672 CE2 :: 118.1761 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 :: 8.5296 HA :: 4.5711 HB2 :: 2.8976 HB3 :: 2.9537 HD1 :: 6.9414 HD2 :: 6.9414 HE1 :: 6.8166 HE2 :: 6.8166 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 :: 124.7408 Ave N Shift Values>> N :: 120.52(4.2) 1.K2 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 :: 54.4432 CB :: 35.6886 CG :: 24.7270 CD :: 29.1279 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 :: 8.5403 HA :: 5.0653 HB2 :: 1.7450 HB3 :: 1.7450 HG2 :: 1.2641 HG3 :: 1.2641 HD2 :: 1.5685 HD3 :: 1.6611 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 :: 129.1800 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.23 C 0.17 E 0.17 Q 0.16 M 0.14 K 0.1 C Shift Assignments>> CA :: 55.6226 CB :: 30.6869 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.5455 HA :: 4.3532 HB2 :: 2.6788 HB3 :: 3.4832 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 :: 127.0304 Ave N Shift Values>> N :: 120.17(4.64) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.39 F 0.38 C 0.22 C Shift Assignments>> CA :: 59.1061 CB :: 39.1170 CD2 :: 131.9633 CE1 :: 131.6765 CZ :: 130.1897 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 :: 8.3605 HA :: 4.7192 HB2 :: 3.3267 HB3 :: 3.3267 HD1 :: 7.4460 HD2 :: 7.4460 HE1 :: 7.3616 HE2 :: 7.3616 HZ :: 7.2797 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 :: 125.0221 Ave N Shift Values>> N :: 120.45(4.18) 1.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.31 C 0.26 Q 0.26 E 0.09 K 0.06 C Shift Assignments>> CA :: 55.6307 CB :: 31.1253 CG :: 34.0612 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 :: 9.7156 HA :: 4.6061 HB2 :: 2.0839 HB3 :: 2.0839 HG2 :: 2.0533 HG3 :: 2.2428 HE21 :: 7.5056 HE22 :: 6.9118 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 :: 121.3173 NE2 :: 111.9214 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 E 0.22 H 0.19 Q 0.13 K 0.1 M 0.09 C Shift Assignments>> CA :: 58.3876 CB :: 30.6221 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.0596 HA :: 5.1235 HB2 :: 3.4400 HB3 :: 2.8419 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 :: 124.3626 Ave N Shift Values>> N :: 120.17(4.64) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> CA :: 64.1498 CB :: 32.3783 CG :: 27.5775 CD :: 51.0382 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 :: 4.5533 HB2 :: 2.4156 HB3 :: 2.4156 HG2 :: 1.9645 HG3 :: 2.0442 HD2 :: 3.6302 HD3 :: 3.8659 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.F8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.52 Y 0.29 C 0.17 C Shift Assignments>> CA :: 51.8304 CB :: 40.4513 CD2 :: 131.4565 CE2 :: 130.6457 CZ :: 129.5816 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 :: 9.1422 HA :: 4.1654 HB2 :: 2.8726 HB3 :: 2.2880 HD1 :: 6.7077 HD2 :: 6.7077 HE1 :: 7.1808 HE2 :: 7.1808 HZ :: 7.0137 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 :: 124.5137 Ave N Shift Values>> N :: 120.45(4.18) 1.T9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.79 C 0.2 C Shift Assignments>> CA :: 61.8115 CB :: 72.5191 CG2 :: 21.0815 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 :: 7.1292 HA :: 4.0183 HB :: 4.0711 HG21 :: 1.1302 HG22 :: 1.1302 HG23 :: 1.1302 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 :: 107.0627 Ave N Shift Values>> N :: 115.42(4.75) 1.C10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.23 C 0.17 Q 0.16 M 0.16 E 0.15 K 0.1 C Shift Assignments>> CA :: 55.0420 CB :: 30.7250 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.4434 HA :: 4.7902 HB2 :: 3.3473 HB3 :: 2.8076 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 :: 113.9610 Ave N Shift Values>> N :: 120.17(4.64) 1.N11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.31 F 0.21 L 0.2 Y 0.16 C 0.09 C Shift Assignments>> CA :: 57.6839 CB :: 41.9074 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 :: 8.4863 HA :: 4.7585 HB2 :: 2.8379 HB3 :: 2.7633 HD21 :: 6.9664 HD22 :: 7.7460 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 :: 121.6200 ND2 :: 112.6193 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.28 M 0.28 Q 0.03 C Shift Assignments>> CA :: 56.2860 CB :: 32.1090 CG :: 35.9875 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 :: 7.5996 HA :: 4.7886 HB2 :: 1.9137 HB3 :: 1.4949 HG2 :: 2.1981 HG3 :: 2.1631 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 :: 117.9995 Ave N Shift Values>> N :: 120.67(3.48) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 K 0.34 P 0.04 Q 0.01 C Shift Assignments>> CA :: 60.2787 CB :: 32.0202 CG :: 25.1559 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 :: 8.9579 HA :: 2.8830 HB2 :: 1.3806 HB3 :: 1.4733 HG2 :: 0.9009 HG3 :: 0.9816 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 :: 128.0634 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.2157 CB :: 63.7942 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.8930 HA :: 4.1907 HB2 :: 3.9539 HB3 :: 4.0600 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 :: 114.0491 Ave N Shift Values>> N :: 116.28(3.52) 1.H15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 H 0.45 C Shift Assignments>> CA :: 58.9393 CB :: 30.7164 CD2 :: 118.1393 CE1 :: 138.3740 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 :: 7.3312 HA :: 4.8658 HB2 :: 3.7194 HB3 :: 3.4712 HD2 :: 7.2700 HE1 :: 8.1302 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 :: 120.9772 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 L 0.19 C Shift Assignments>> CA :: 57.8284 CB :: 41.1691 CG :: 27.2747 CD1 :: 20.9603 CD2 :: 22.7132 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 :: 7.5017 HA :: 4.3857 HB2 :: 1.3408 HB3 :: 1.9610 HG :: 1.6752 HD11 :: 0.9742 HD12 :: 0.9742 HD13 :: 0.9742 HD21 :: 0.9768 HD22 :: 0.9768 HD23 :: 0.9768 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 :: 125.1888 Ave N Shift Values>> N :: 121.86(3.9) 1.F17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.53 C 0.34 F 0.11 C Shift Assignments>> CA :: 60.5803 CB :: 38.1016 CD1 :: 131.6485 CE1 :: 133.3382 CZ :: 127.2466 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 :: 8.1213 HA :: 4.3200 HB2 :: 3.2479 HB3 :: 3.1639 HD1 :: 7.2936 HD2 :: 7.2936 HE1 :: 7.1205 HE2 :: 7.1205 HZ :: 6.8944 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 :: 119.7943 Ave N Shift Values>> N :: 120.45(4.18) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.31 L 0.29 F 0.16 Y 0.11 C 0.08 N 0.01 C Shift Assignments>> CA :: 56.5002 CB :: 42.0583 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 :: 8.1927 HA :: 4.4459 HB2 :: 2.8797 HB3 :: 2.9731 HD21 :: 7.8577 HD22 :: 6.9048 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 :: 117.7842 ND2 :: 111.6425 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.H19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 H 0.43 C Shift Assignments>> CA :: 59.6534 CB :: 28.3598 CD2 :: 119.6220 CE1 :: 138.9035 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 :: 7.8260 HA :: 3.9851 HB2 :: 2.5453 HB3 :: 3.3433 HD2 :: 6.8873 HE1 :: 7.5545 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 :: 119.6922 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.49 C Shift Assignments>> CA :: 57.5776 CB :: 32.5132 CG :: 31.9732 CE :: 16.5391 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 :: 8.0260 HA :: 4.0960 HB2 :: 2.0887 HB3 :: 2.1249 HG2 :: 2.7902 HG3 :: 2.8370 HE1 :: 2.1098 HE2 :: 2.1098 HE3 :: 2.1098 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 :: 115.9025 Ave N Shift Values>> N :: 120.09(3.57) 1.K21 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.98 C Shift Assignments>> CA :: 58.7309 CB :: 33.0907 CG :: 24.9583 CD :: 24.5310(S) CE :: 41.8900 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 :: 7.9907 HA :: 3.8318 HB2 :: 1.3264 HB3 :: 1.2195 HG2 :: 1.4530 HG3 :: 1.4514 HD2 :: 0.9095 HD3 :: 0.5616(S) HE2 :: 2.7932 HE3 :: 2.7932 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 :: 119.8227 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Y22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.49 C 0.27 F 0.23 C Shift Assignments>> CA :: 57.8403 CB :: 39.1528 CD1 :: 133.4194 CE2 :: 118.0786 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 :: 7.8285 HA :: 4.6541 HB2 :: 2.7279 HB3 :: 3.2946 HD1 :: 7.2247 HD2 :: 7.2247 HE1 :: 6.8372 HE2 :: 6.8372 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 :: 114.1640 Ave N Shift Values>> N :: 120.52(4.2) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> CA :: 46.4189 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.6194 HA2 :: 4.0368 HA3 :: 3.7193 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.0656 Ave N Shift Values>> N :: 109.67(3.87) 1.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 C 0.3 G 0.01 C Shift Assignments>> CA :: 55.3237 CB :: 42.1234 CG :: 27.0561 CD1 :: 25.2772 CD2 :: 22.9862 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 :: 7.9033 HA :: 4.2306 HB2 :: 1.6213 HB3 :: 1.6213 HG :: 1.5487 HD11 :: 0.9233 HD12 :: 0.9233 HD13 :: 0.9233 HD21 :: 0.8315 HD22 :: 0.8315 HD23 :: 0.8315 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 :: 118.2859 Ave N Shift Values>> N :: 121.86(3.9) 1.C25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 E 0.22 H 0.18 Q 0.15 K 0.12 M 0.06 C Shift Assignments>> CA :: 58.3810 CB :: 30.0941 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.7524 HA :: 4.3804 HB2 :: 2.7577 HB3 :: 2.5849 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 :: 112.7900 Ave N Shift Values>> N :: 120.17(4.64) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.52 C 0.47 C Shift Assignments>> CA :: 56.7173 CB :: 33.0527 CG :: 24.6737 CD :: 29.2161 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 :: 8.1689 HA :: 4.3157 HB2 :: 1.8396 HB3 :: 1.8086 HG2 :: 1.4089 HG3 :: 1.4334 HD2 :: 1.6969 HD3 :: 1.4523 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 :: 123.1281 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.35 L 0.28 F 0.11 C 0.09 Y 0.08 K 0.06 C Shift Assignments>> CA :: 53.1286 CB :: 40.7854 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 :: 8.4143 HA :: 4.7066 HB2 :: 2.7652 HB3 :: 2.9145 HD21 :: 7.7530 HD22 :: 7.0408 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 :: 119.9002 ND2 :: 112.6808 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 26 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 27 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 27 #Suspicious: 0 C Shift Results: #Consistent: 90 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 185 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 30 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K21 CD = 24.5310(S), Expected = 28.96, Std = 1.0800, ChiSquare = 4.1150e-05 1.K21 HD3 = 0.5616(S), Expected = 1.60, Std = 0.2200, ChiSquare = 2.3584e-06