Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.94 I 0.02 K 0.01 R 0.01 C Shift Assignments>> C :: 177.5720 CA :: 63.5200 CB :: 32.1920 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 :: 4.4750 HB2 :: 1.9880 HB3 :: 2.3150 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.G3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.1 R 0.01 F 0.01 C Shift Assignments>> C :: 174.3660 CA :: 45.2380 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.7730 HA2 :: 4.0360 HA3 :: 4.0360 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.1460 Ave N Shift Values>> N :: 109.67(3.87) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.3550 CA :: 58.3110 CB :: 64.0100 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2440 HA :: 4.5180 HB2 :: 3.9080 HB3 :: 3.9080 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 :: 115.8710 Ave N Shift Values>> N :: 116.28(3.52) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.67 K 0.14 Q 0.1 I 0.08 C Shift Assignments>> C :: 176.4970 CA :: 57.1080 CB :: 29.8660 CG :: 36.2690 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 :: 8.7220 HA :: 4.3090 HB2 :: 2.0920 HB3 :: 1.9310 HG2 :: 2.2770 HG3 :: 2.2770 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 :: 122.6470 Ave N Shift Values>> N :: 120.67(3.48) 1.D6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.24 K 0.13 F 0.1 N 0.08 Y 0.08 R 0.02 C Shift Assignments>> C :: 176.0550 CA :: 54.6420 CB :: 41.2530 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 :: 8.2610 HA :: 4.5950 HB2 :: 2.5760 HB3 :: 2.7020 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 :: 120.2600 Ave N Shift Values>> N :: 120.65(3.86) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.25 K 0.15 F 0.1 Y 0.07 N 0.07 R 0.02 HN Overlap>> 1.E29 1.E29 C Shift Assignments>> C :: 176.1370 CA :: 54.6570 CB :: 41.3680 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 :: 8.1600 HA :: 4.5560 HB2 :: 2.6260 HB3 :: 2.6260 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 :: 120.3950 Ave N Shift Values>> N :: 120.65(3.86) 1.D8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.24 K 0.12 F 0.11 N 0.09 Y 0.08 R 0.01 C Shift Assignments>> C :: 176.2500 CA :: 54.5790 CB :: 41.1600 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 :: 8.2820 HA :: 4.6060 HB2 :: 2.6920 HB3 :: 2.5950 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 :: 120.6120 Ave N Shift Values>> N :: 120.65(3.86) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.9700 CA :: 61.5830 CB :: 39.0230 CG1 :: 27.3890 CG2 :: 17.5400 CD1 :: 13.2660 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 :: 7.9220 HA :: 4.1000 HB :: 1.8440 HG12 :: 1.4230 HG13 :: 1.1540 HG21 :: 0.8610 HG22 :: 0.8610 HG23 :: 0.8610 HD11 :: 0.8500 HD12 :: 0.8500 HD13 :: 0.8500 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 :: 120.4930 Ave N Shift Values>> N :: 121.46(4.28) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.23 N 0.11 F 0.1 K 0.1 Y 0.08 R 0.01 C Shift Assignments>> C :: 176.3890 CA :: 54.3530 CB :: 41.0600 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 :: 8.3700 HA :: 4.5800 HB2 :: 2.5630 HB3 :: 2.6460 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 :: 123.9400 Ave N Shift Values>> N :: 120.65(3.86) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.91 R 0.03 A 0.02 G 0.01 HN Overlap>> 1.A35 1.A35 C Shift Assignments>> C :: 177.4730 CA :: 55.4640 CB :: 42.2520 CG :: 26.7290 CD1 :: 24.8820 CD2 :: 23.3730 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 :: 8.0960 HA :: 4.1860 HB2 :: 1.3090 HB3 :: 1.3920 HG :: 1.4490 HD11 :: 0.8330 HD12 :: 0.8330 HD13 :: 0.8330 HD21 :: 0.7570 HD22 :: 0.7570 HD23 :: 0.7570 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 :: 123.0210 Ave N Shift Values>> N :: 121.86(3.9) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.36 F 0.34 I 0.13 D 0.06 L 0.06 N 0.01 C Shift Assignments>> C :: 176.5330 CA :: 58.0000 CB :: 39.4560 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 :: 8.2030 HA :: 4.6080 HB2 :: 3.0280 HB3 :: 3.2500 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 :: 119.5520 Ave N Shift Values>> N :: 120.45(4.18) 1.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.08 C Shift Assignments>> C :: 174.2390 CA :: 45.5270 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.2520 HA2 :: 3.9610 HA3 :: 3.9610 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.2030 Ave N Shift Values>> N :: 109.67(3.87) 1.S14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.4000 CA :: 58.3370 CB :: 64.0000 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2640 HA :: 4.4840 HB2 :: 3.8700 HB3 :: 3.8700 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 :: 115.6120 Ave N Shift Values>> N :: 116.28(3.52) 1.D15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.23 F 0.11 N 0.1 K 0.1 Y 0.08 R 0.01 C Shift Assignments>> C :: 175.9730 CA :: 54.5190 CB :: 41.0590 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 :: 8.5060 HA :: 4.6130 HB2 :: 2.6660 HB3 :: 2.6660 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 :: 122.1500 Ave N Shift Values>> N :: 120.65(3.86) 1.N16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.48 D 0.24 F 0.09 Y 0.08 L 0.07 C Shift Assignments>> C :: 175.2980 CA :: 53.4620 CB :: 39.1870 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 :: 8.3410 HA :: 4.7080 HB2 :: 2.8370 HB3 :: 2.7200 HD21 :: 6.9210 HD22 :: 7.6060 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 :: 118.7680 ND2 :: 113.1810 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.72 K 0.11 Q 0.09 I 0.06 C Shift Assignments>> C :: 176.8040 CA :: 57.1360 CB :: 30.2110 CG :: 36.2920 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 :: 8.4580 HA :: 4.2440 HB2 :: 1.9600 HB3 :: 2.0610 HG2 :: 2.2730 HG3 :: 2.2730 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 :: 121.5250 Ave N Shift Values>> N :: 120.67(3.48) 1.E18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.75 K 0.09 Q 0.08 I 0.06 C Shift Assignments>> C :: 176.7810 CA :: 57.1640 CB :: 30.4070 CG :: 36.3760 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 :: 8.4100 HA :: 4.2440 HB2 :: 2.0510 HB3 :: 1.9420 HG2 :: 2.2660 HG3 :: 2.2660 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 :: 121.2850 Ave N Shift Values>> N :: 120.67(3.48) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.76 Q 0.08 K 0.08 I 0.06 HN Overlap>> 1.D20 1.D20 C Shift Assignments>> C :: 176.4970 CA :: 57.1870 CB :: 30.5030 CG :: 36.3300 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 :: 8.3510 HA :: 4.2170 HB2 :: 1.9960 HB3 :: 1.9960 HG2 :: 2.2780 HG3 :: 2.2780 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 :: 122.0260 Ave N Shift Values>> N :: 120.67(3.48) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.25 K 0.13 F 0.09 N 0.09 Y 0.06 R 0.02 HN Overlap>> 1.E19 1.E19 C Shift Assignments>> C :: 176.8840 CA :: 54.3040 CB :: 41.3630 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 :: 8.3740 HA :: 4.6160 HB2 :: 2.7620 HB3 :: 2.7620 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 :: 121.9510 Ave N Shift Values>> N :: 120.65(3.86) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.78 R 0.2 G 0.01 C Shift Assignments>> C :: 178.3040 CA :: 58.3780 CB :: 32.5560 CG :: 24.8720 CD :: 29.1270 CE :: 42.1870 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 :: 8.4090 HA :: 4.1390 HB2 :: 1.8710 HB3 :: 1.8710 HG2 :: 1.5130 HG3 :: 1.4440 HD2 :: 1.6900 HD3 :: 1.6900 HE2 :: 3.0080 HE3 :: 3.0080 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 :: 123.1590 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.62 I 0.17 K 0.12 Q 0.06 C Shift Assignments>> C :: 178.1060 CA :: 58.3080 CB :: 29.5250 CG :: 36.3610 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 :: 8.3510 HA :: 4.1390 HB2 :: 2.0860 HB3 :: 2.0860 HG2 :: 2.2890 HG3 :: 2.2890 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 :: 120.4880 Ave N Shift Values>> N :: 120.67(3.48) 1.A23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 I 0.02 C Shift Assignments>> C :: 180.0200 CA :: 54.3560 CB :: 18.4970 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.1240 HA :: 4.1480 HB1 :: 1.4670 HB2 :: 1.4670 HB3 :: 1.4670 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.5720 Ave N Shift Values>> N :: 123.23(3.54) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.95 I 0.04 C Shift Assignments>> C :: 179.7710 CA :: 54.7550 CB :: 18.4080 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2610 HA :: 4.1130 HB1 :: 1.4750 HB2 :: 1.4750 HB3 :: 1.4750 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.8680 Ave N Shift Values>> N :: 123.23(3.54) 1.Q25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 K 0.37 R 0.1 E 0.09 I 0.03 C Shift Assignments>> C :: 178.1950 CA :: 58.2510 CB :: 28.3960 CG :: 33.8850 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 :: 8.1050 HA :: 4.1390 HB2 :: 2.1620 HB3 :: 2.1620 HG2 :: 2.5050 HG3 :: 2.4100 HE21 :: 6.8630 HE22 :: 7.5970 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 :: 118.3330 NE2 :: 112.0690 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.95 R 0.03 C Shift Assignments>> C :: 178.9720 CA :: 57.3130 CB :: 41.7320 CG :: 27.1230 CD1 :: 24.9030 CD2 :: 23.5190 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 :: 7.9020 HA :: 4.1920 HB2 :: 1.7830 HB3 :: 1.6220 HG :: 1.7000 HD11 :: 0.9240 HD12 :: 0.9240 HD13 :: 0.9240 HD21 :: 0.8820 HD22 :: 0.8820 HD23 :: 0.8820 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 :: 121.0000 Ave N Shift Values>> N :: 121.86(3.9) 1.R27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.78 G 0.14 K 0.06 C Shift Assignments>> C :: 178.1770 CA :: 59.1820 CB :: 30.1960 CG :: 27.5130 CD :: 43.4400 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 :: 8.0170 HA :: 4.0460 HB2 :: 1.9320 HG2 :: 1.7540 HG3 :: 1.6130 HD2 :: 3.2240 HD3 :: 3.2240 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 :: 120.3540 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.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.6 I 0.23 K 0.1 Q 0.05 C Shift Assignments>> C :: 178.8020 CA :: 59.2220 CB :: 29.6940 CG :: 36.2880 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 :: 8.1520 HA :: 4.0520 HB2 :: 2.1100 HB3 :: 1.9280 HG2 :: 2.2890 HG3 :: 2.2890 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 :: 119.1010 Ave N Shift Values>> N :: 120.67(3.48) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 I 0.21 K 0.12 Q 0.06 HN Overlap>> 1.D7 1.D7 C Shift Assignments>> C :: 178.5590 CA :: 59.0100 CB :: 29.4980 CG :: 36.2180 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 :: 8.1510 HA :: 4.1130 HB2 :: 2.1280 HB3 :: 2.1280 HG2 :: 2.2950 HG3 :: 2.2950 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 :: 120.3810 Ave N Shift Values>> N :: 120.67(3.48) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.78 G 0.15 K 0.06 HN Overlap>> 1.L31 1.L31 1.Y34 1.Y34 C Shift Assignments>> C :: 178.7090 CA :: 58.7440 CB :: 30.0530 CG :: 27.5780 CD :: 43.5210 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 :: 8.1460 HA :: 4.0980 HB2 :: 1.9150 HG2 :: 1.6020 HG3 :: 1.7440 HD2 :: 3.2260 HD3 :: 3.2260 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 :: 120.0720 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.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 R 0.05 HN Overlap>> 1.R30 1.Y34 1.R30 1.Y34 C Shift Assignments>> C :: 179.3700 CA :: 57.3610 CB :: 41.8310 CG :: 27.1960 CD1 :: 25.1370 CD2 :: 23.3710 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 :: 8.0770 HA :: 4.1790 HB2 :: 1.8480 HB3 :: 1.6140 HG :: 1.7720 HD11 :: 0.9200 HD12 :: 0.9200 HD13 :: 0.9200 HD21 :: 0.8830 HD22 :: 0.8830 HD23 :: 0.8830 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 :: 120.0720 Ave N Shift Values>> N :: 121.86(3.9) 1.R32 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.99 HN Overlap>> 1.K37 1.K38 1.K37 1.K38 C Shift Assignments>> C :: 178.2070 CA :: 58.6020 CB :: 30.1570 CG :: 27.6400 CD :: 36.3350(S) 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 :: 8.0080 HA :: 4.1550 HB2 :: 1.9400 HB3 :: 1.9400 HG2 :: 1.6070 HG3 :: 1.7670 HD2 :: 2.2920(S) HD3 :: 2.2920 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 :: 120.6740 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.Q33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.4 K 0.38 E 0.1 R 0.07 I 0.02 HN Overlap>> 1.E36 1.E36 C Shift Assignments>> C :: 177.7010 CA :: 57.7850 CB :: 28.7210 CG :: 33.8930 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 :: 8.1360 HA :: 4.1390 HB2 :: 2.0590 HB3 :: 2.0590 HG2 :: 2.3110 HG3 :: 2.4540 HE21 :: 6.8240 HE22 :: 7.5770 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 :: 118.9660 NE2 :: 111.9640 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Y34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.34 I 0.31 F 0.27 E 0.04 HN Overlap>> 1.L31 1.R30 1.L31 1.R30 C Shift Assignments>> C :: 176.8430 CA :: 59.4800 CB :: 38.3830 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 :: 8.0990 HA :: 4.4170 HB2 :: 3.1250 HB3 :: 3.1250 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 120.0720 Ave N Shift Values>> N :: 120.52(4.2) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.98 I 0.01 HN Overlap>> 1.L11 1.L11 C Shift Assignments>> C :: 179.0810 CA :: 53.9220 CB :: 18.8040 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0370 HA :: 4.1640 HB1 :: 1.4780 HB2 :: 1.4780 HB3 :: 1.4780 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.0520 Ave N Shift Values>> N :: 123.23(3.54) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.71 I 0.1 K 0.1 Q 0.07 HN Overlap>> 1.Q33 1.Q33 C Shift Assignments>> C :: 177.5720 CA :: 57.7760 CB :: 30.1500 CG :: 36.4020 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 :: 8.1360 HA :: 4.1560 HB2 :: 2.0640 HB3 :: 2.0640 HG2 :: 2.3050 HG3 :: 2.3050 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 :: 118.9660 Ave N Shift Values>> N :: 120.67(3.48) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.76 R 0.21 G 0.01 HN Overlap>> 1.K38 1.R32 1.K38 1.R32 C Shift Assignments>> C :: 177.4770 CA :: 57.4140 CB :: 32.6080 CG :: 24.8860 CD :: 29.1470 CE :: 42.1830 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 :: 8.0230 HA :: 4.1890 HB2 :: 1.7370 HB3 :: 1.8440 HG2 :: 1.5060 HG3 :: 1.4340 HD2 :: 1.6810 HD3 :: 1.6810 HE2 :: 3.0040 HE3 :: 3.0040 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 :: 120.7440 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.74 R 0.24 G 0.01 HN Overlap>> 1.K37 1.K37 1.R32 1.R32 C Shift Assignments>> C :: 176.6570 CA :: 56.4100 CB :: 32.6570 CG :: 24.8420 CD :: 29.1410 CE :: 42.3230 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 :: 8.0120 HA :: 4.1940 HB2 :: 1.7090 HB3 :: 1.8000 HG2 :: 1.4950 HG3 :: 1.4260 HD2 :: 1.6460 HD3 :: 1.6460 HE2 :: 3.0100 HE3 :: 3.0100 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 :: 120.7440 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.99 C Shift Assignments>> C :: 177.6450 CA :: 52.5820 CB :: 19.2110 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.9790 HA :: 4.2810 HB1 :: 1.4020 HB2 :: 1.4020 HB3 :: 1.4020 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.6900 Ave N Shift Values>> N :: 123.23(3.54) 1.K40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.79 R 0.19 G 0.01 C Shift Assignments>> C :: 176.3890 CA :: 56.2750 CB :: 33.1100 CG :: 24.8580 CD :: 29.1200 CE :: 42.2090 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 :: 8.0860 HA :: 4.2650 HB2 :: 1.8100 HB3 :: 1.7440 HG2 :: 1.5010 HG3 :: 1.4390 HD2 :: 1.6900 HD3 :: 1.6900 HE2 :: 3.0070 HE3 :: 3.0070 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 :: 120.4850 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.8 R 0.17 G 0.01 C Shift Assignments>> C :: 174.4740 CA :: 54.3100 CB :: 32.5840 CG :: 24.8830 CD :: 29.1380 CE :: 42.1950 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 :: 8.2820 HA :: 4.5950 HB2 :: 1.8480 HB3 :: 1.7560 HG2 :: 1.4990 HG3 :: 1.4280 HD2 :: 1.6940 HD3 :: 1.6940 HE2 :: 3.0070 HE3 :: 3.0070 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 :: 124.3740 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.92 I 0.02 K 0.02 R 0.01 E 0.01 C Shift Assignments>> C :: 176.3360 CA :: 63.0220 CB :: 32.2090 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 :: 4.3750 HB2 :: 1.9010 HB3 :: 2.3040 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.A43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.99 C Shift Assignments>> C :: 176.6060 CA :: 52.3580 CB :: 19.1690 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.3790 HA :: 4.3430 HB1 :: 1.3860 HB2 :: 1.3860 HB3 :: 1.3860 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.2220 Ave N Shift Values>> N :: 123.23(3.54) 1.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.72 R 0.13 G 0.12 C Shift Assignments>> C :: 182.5130 CA :: 56.8050 CB :: 43.5070 CG :: 27.2880 CD1 :: 25.2790 CD2 :: 23.7490 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 :: 7.8030 HA :: 4.1820 HB2 :: 1.5790 HB3 :: 1.5790 HG :: 1.5790 HD11 :: 0.9100 HD12 :: 0.9100 HD13 :: 0.9100 HD21 :: 0.8720 HD22 :: 0.8720 HD23 :: 0.8720 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 :: 127.4370 Ave N Shift Values>> N :: 121.86(3.9) ########################################################################### Overall Results: #Consistent: 43 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 42 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 44 #Suspicious: 0 C Shift Results: #Consistent: 172 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 273 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 44 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.R32 Typing: Mistyped 1.R32 CD = 36.3350(S), Expected = 43.16, Std = 0.8800, ChiSquare = 8.7870e-15 1.R32 HD2 = 2.2920(S), Expected = 3.12, Std = 0.2400, ChiSquare = 5.6059e-04