Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.Q1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.33 K 0.31 C 0.24 M 0.05 E 0.04 C Shift Assignments>> CA :: 55.7350 CB :: 28.8180 CG :: 33.5470 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 :: 8.0360 HA :: 4.1940 HB2 :: 2.0650 HB3 :: 1.9690 HG2 :: 2.3220 HG3 :: 2.3900 HE21 :: 7.4350 HE22 :: 6.8030 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 :: 118.4470 NE2 :: 112.3050 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 C 0.33 A 0.13 C Shift Assignments>> CA :: 55.1490 CB :: 32.5140 CG :: 31.6880 CE :: 16.6450 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 :: 7.9440 HA :: 4.3540 HB2 :: 2.0120 HB3 :: 1.9730 HG2 :: 2.4930 HG3 :: 2.5690 HE1 :: 2.0030 HE2 :: 2.0030 HE3 :: 2.0030 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 :: 120.0510 Ave N Shift Values>> N :: 120.09(3.57) 1.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.32 C 0.24 M 0.09 C Shift Assignments>> CA :: 53.3030 CB :: 28.7820 CG :: 33.0460 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 :: 8.1430 HA :: 4.5140 HB2 :: 2.0130 HB3 :: 1.8440 HG2 :: 2.2970 HG3 :: 2.2970 HE21 :: 7.4760 HE22 :: 6.8110 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.3110 NE2 :: 112.7440 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> CA :: 62.4810 CB :: 31.8500 CG :: 27.1330 CD :: 50.1800 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 :: 4.3070 HB2 :: 2.1410 HB3 :: 1.6950 HG2 :: 1.8500 HG3 :: 1.8880 HD2 :: 3.6960 HD3 :: 3.5450 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.L5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.68 C 0.27 A 0.03 HN Overlap>> 1.A18 1.A18 C Shift Assignments>> CA :: 54.9320 CB :: 41.9740 CG :: 26.7500 CD1 :: 23.1500 CD2 :: 24.5470 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 :: 8.3120 HA :: 4.1510 HB2 :: 1.4080 HB3 :: 1.5060 HG :: 1.4990 HD11 :: 0.7500 HD12 :: 0.7500 HD13 :: 0.7500 HD21 :: 0.8090 HD22 :: 0.8090 HD23 :: 0.8090 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 :: 121.8330 Ave N Shift Values>> N :: 121.86(3.9) 1.C6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.21 Q 0.19 E 0.18 C 0.16 K 0.14 M 0.08 I 0.01 C Shift Assignments>> CA :: 56.1820 CB :: 29.8690 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.7190 HA :: 4.3950 HB2 :: 2.6950 HB3 :: 2.7450 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 :: 115.8190 Ave N Shift Values>> N :: 120.17(4.64) 1.F7 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.27 F 0.23 L 0.16 N 0.14 C 0.12 I 0.02 K 0.02 C Shift Assignments>> CA :: 55.6900 CB :: 39.9810 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 :: 8.7900 HA :: 4.4980 HB2 :: 1.2540(S) HB3 :: 1.7290 HD1 :: 6.6920 HD2 :: 6.6920 HE1 :: 7.1670 HE2 :: 7.1670 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 :: 119.0440 Ave N Shift Values>> N :: 120.45(4.18) 1.N8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 D 0.33 L 0.1 C 0.06 F 0.04 C Shift Assignments>> CA :: 51.2470 CB :: 40.3030 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 :: 8.4830 HA :: 5.3350 HB2 :: 2.4300 HB3 :: 2.4500 HD21 :: 6.5850 HD22 :: 7.2160 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 :: 119.2540 ND2 :: 112.9680 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.2 H 0.18 Q 0.17 C 0.17 K 0.14 M 0.06 I 0.02 V 0.01 C Shift Assignments>> CA :: 57.4160 CB :: 29.7870 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.4040 HA :: 4.9050 HB2 :: 3.0680 HB3 :: 3.5250 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 :: 127.4390 Ave N Shift Values>> N :: 120.17(4.64) 1.P10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.22 C Shift Assignments>> CA :: 63.7960 CB :: 31.9120 CG :: 26.6640 CD :: 51.3210 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 :: 4.5740 HB2 :: 2.4030 HB3 :: 2.0590 HG2 :: 2.2260 HG3 :: 1.9870 HD2 :: 4.2470 HD3 :: 4.3670 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.I11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> CA :: 62.0840 CB :: 38.5490 CG1 :: 28.1330 CG2 :: 16.5120 CD1 :: 11.9400 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 9.0060 HA :: 3.9190 HB :: 0.9530 HG12 :: 1.0390 HG13 :: 1.1590 HG21 :: 0.2510 HG22 :: 0.2510 HG23 :: 0.2510 HD11 :: 0.6150 HD12 :: 0.6150 HD13 :: 0.6150 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 :: 122.5150 Ave N Shift Values>> N :: 121.46(4.28) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 K 0.18 M 0.17 H 0.14 E 0.12 Q 0.06 V 0.05 C Shift Assignments>> CA :: 57.9240 CB :: 31.8560 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.4500 HA :: 5.1230 HB2 :: 3.4550 HB3 :: 2.7330 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 :: 119.6200 Ave N Shift Values>> N :: 120.17(4.64) 1.D13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 F 0.23 L 0.2 C 0.1 N 0.08 K 0.06 I 0.02 C Shift Assignments>> CA :: 55.8980 CB :: 40.4490 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 :: 8.0690 HA :: 4.6740 HB2 :: 2.7870 HB3 :: 2.8990 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 :: 119.4530 Ave N Shift Values>> N :: 120.65(3.86) 1.K14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.48 C Shift Assignments>> CA :: 58.1440 CB :: 33.8710 CG :: 25.4960 CD :: 28.8750 CE :: 41.3900 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 :: 8.1260 HA :: 4.0010 HB2 :: 1.2650 HB3 :: 1.7880 HG2 :: 1.2690 HG3 :: 0.8280 HD2 :: 1.1830 HD3 :: 1.4380 HE2 :: 2.5950 HE3 :: 2.7660 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 :: 122.8650 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.38 C Shift Assignments>> CA :: 59.8550 CB :: 39.9090 CG1 :: 27.3460 CG2 :: 17.5530 CD1 :: 13.2510 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 :: 7.8380 HA :: 4.8440 HB :: 1.4830 HG12 :: 1.5560 HG13 :: 0.9660 HG21 :: 0.7200 HG22 :: 0.7200 HG23 :: 0.7200 HD11 :: 0.7550 HD12 :: 0.7550 HD13 :: 0.7550 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 123.3980 Ave N Shift Values>> N :: 121.46(4.28) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.26 K 0.14 F 0.09 N 0.09 C 0.05 C Shift Assignments>> CA :: 54.2690 CB :: 41.3930 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 :: 9.0540 HA :: 4.8650 HB2 :: 3.1060 HB3 :: 2.6990 HD1 :: 7.3500 HD2 :: 7.3500 HE1 :: 6.8420 HE2 :: 6.8420 HZ :: 6.3690 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 :: 124.9210 Ave N Shift Values>> N :: 120.45(4.18) 1.P17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.62 C 0.37 C Shift Assignments>> CA :: 62.0500 CB :: 32.6250 CG :: 27.4870 CD :: 50.4210 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 :: 4.6110 HB2 :: 2.3740 HB3 :: 1.9930 HG2 :: 1.9810 HG3 :: 1.9810 HD2 :: 3.8400 HD3 :: 3.7520 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.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.61 M 0.35 C 0.01 I 0.01 HN Overlap>> 1.L5 1.L5 C Shift Assignments>> CA :: 53.8620 CB :: 18.1440 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2710 HA :: 3.7790 HB1 :: 1.0980 HB2 :: 1.0980 HB3 :: 1.0980 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.9230 Ave N Shift Values>> N :: 123.23(3.54) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.16 C Shift Assignments>> CA :: 61.8240 CB :: 68.1030 CG2 :: 22.3260 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 :: 7.1750 HA :: 4.2320 HB :: 4.4910 HG21 :: 1.2520 HG22 :: 1.2520 HG23 :: 1.2520 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 :: 104.0760 Ave N Shift Values>> N :: 115.42(4.75) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.27 Q 0.19 K 0.17 I 0.01 C Shift Assignments>> CA :: 54.3370 CB :: 28.2870 CG :: 35.5800 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 :: 7.8790 HA :: 4.9230 HB2 :: 2.6000 HB3 :: 1.9530 HG2 :: 2.2920 HG3 :: 2.1560 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 :: 122.7880 Ave N Shift Values>> N :: 120.67(3.48) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 K 0.46 C Shift Assignments>> CA :: 60.4100 CB :: 32.3000 CG :: 24.5370 CD :: 29.3020 CE :: 41.6320 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 :: 7.6270 HA :: 3.4340 HB2 :: 1.7470 HB3 :: 1.9090 HG2 :: 0.9700 HG3 :: 1.2340 HD2 :: 1.5690 HD3 :: 1.6680 HE2 :: 2.8860 HE3 :: 2.8860 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 :: 121.1360 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 Q 0.27 K 0.23 E 0.03 I 0.02 M 0.01 C Shift Assignments>> CA :: 58.6630 CB :: 27.7530 CG :: 33.6290 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 :: 8.5030 HA :: 3.9180 HB2 :: 1.9750 HB3 :: 2.0410 HG2 :: 2.3070 HG3 :: 2.3070 HE21 :: 7.6720 HE22 :: 6.8910 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 :: 117.0130 NE2 :: 115.3770 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> CA :: 63.8450 CB :: 37.6370 CG1 :: 28.7280 CG2 :: 17.4830 CD1 :: 12.3890 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 :: 7.3080 HA :: 3.7550 HB :: 1.9450 HG12 :: 1.2390 HG13 :: 1.6340 HG21 :: 1.0710 HG22 :: 1.0710 HG23 :: 1.0710 HD11 :: 0.8950 HD12 :: 0.8950 HD13 :: 0.8950 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 :: 119.5880 Ave N Shift Values>> N :: 121.46(4.28) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 I 0.28 F 0.19 E 0.15 M 0.02 C Shift Assignments>> CA :: 59.4360 CB :: 37.4060 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 :: 8.0430 HA :: 2.9670 HB2 :: 2.7740 HB3 :: 2.4070 HD1 :: 6.5420 HD2 :: 6.5420 HE1 :: 6.9730 HE2 :: 6.9730 HZ :: 7.2490 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 :: 122.3930 Ave N Shift Values>> N :: 120.45(4.18) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 I 0.3 E 0.26 K 0.04 Q 0.01 C Shift Assignments>> CA :: 59.3760 CB :: 28.4690 CG :: 36.8260 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 :: 8.3070 HA :: 3.2350 HB2 :: 1.7820 HB3 :: 1.9120 HG2 :: 1.9950 HG3 :: 2.4050 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 :: 119.3500 Ave N Shift Values>> N :: 120.67(3.48) 1.D26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.33 D 0.19 L 0.16 C 0.14 I 0.05 N 0.05 K 0.04 C Shift Assignments>> CA :: 56.8890 CB :: 40.2110 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 :: 8.1300 HA :: 4.3680 HB2 :: 2.6610 HB3 :: 2.5790 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 :: 120.0850 Ave N Shift Values>> N :: 120.65(3.86) 1.H27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.34 C 0.28 Q 0.08 E 0.06 L 0.06 H 0.06 K 0.06 P 0.02 C Shift Assignments>> CA :: 59.7290 CB :: 27.2800 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 :: 8.0370 HA :: 3.9880 HB2 :: 3.0590 HB3 :: 3.4280 HD2 :: 6.9970 HE1 :: 7.9390 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 :: 120.7120 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> CA :: 67.0430 CB :: 31.6480 CG1 :: 23.0760 CG2 :: 21.1440 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 :: 8.1680 HA :: 3.4380 HB :: 1.7260 HG11 :: 0.7600 HG12 :: 0.7600 HG13 :: 0.7600 HG21 :: 0.8190 HG22 :: 0.8190 HG23 :: 0.8190 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 :: 119.2760 Ave N Shift Values>> N :: 121.14(4.54) 1.F29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.46 F 0.25 C 0.24 E 0.01 C Shift Assignments>> CA :: 60.5380 CB :: 38.6160 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 :: 7.9500 HA :: 4.1840 HB2 :: 3.1850 HB3 :: 3.1850 HD1 :: 7.2080 HD2 :: 7.2080 HE1 :: 7.2360 HE2 :: 7.2360 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 :: 120.8830 Ave N Shift Values>> N :: 120.45(4.18) 1.C30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.42 P 0.35 C 0.18 K 0.01 C Shift Assignments>> CA :: 62.3750 CB :: 26.0950 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.0170 HA :: 3.9300 HB2 :: 2.7110 HB3 :: 2.8200 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 :: 116.9560 Ave N Shift Values>> N :: 120.17(4.64) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.19 C 0.18 Q 0.17 E 0.15 H 0.13 I 0.08 L 0.04 M 0.02 C Shift Assignments>> CA :: 57.9100 CB :: 28.4750 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 :: 7.2290 HA :: 4.3870 HB2 :: 3.2230 HB3 :: 3.0980 HD2 :: 6.6190 HE1 :: 7.9920 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 :: 117.0410 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.4480 CB :: 63.4710 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.9020 HA :: 4.3430 HB2 :: 3.7810 HB3 :: 3.7810 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 :: 114.6840 Ave N Shift Values>> N :: 116.28(3.52) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.33 A 0.03 C Shift Assignments>> CA :: 56.2060 CB :: 42.6170 CG :: 26.6330 CD1 :: 25.3360 CD2 :: 22.4850 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 :: 7.1050 HA :: 4.0130 HB2 :: 1.4350 HB3 :: 1.5510 HG :: 1.3610 HD11 :: 0.8310 HD12 :: 0.8310 HD13 :: 0.8310 HD21 :: 0.6860 HD22 :: 0.6860 HD23 :: 0.6860 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 :: 128.5350 Ave N Shift Values>> N :: 121.86(3.9) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 32 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 33 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 33 #Suspicious: 0 C Shift Results: #Consistent: 103 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 240 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 34 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.F7 HB2 = 1.2540(S), Expected = 3.00, Std = 0.3700, ChiSquare = 2.3710e-06