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>> CA :: 63.4950 CB :: 32.0850 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 :: 4.5060 HB2 :: 2.0110 HB3 :: 2.3300 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 0.86 L 0.1 R 0.01 C Shift Assignments>> C :: 174.3950 CA :: 45.2940 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.7400 HA2 :: 4.0400 HA3 :: 4.0400 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.9530 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 :: 175.1400 CA :: 58.5090 CB :: 63.9640 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.2740 HA :: 4.5120 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 :: 115.9170 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 0.65 K 0.15 Q 0.11 I 0.07 C Shift Assignments>> C :: 176.7800 CA :: 57.0430 CB :: 29.7990 CG :: 36.2060 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 :: 8.7330 HA :: 4.3100 HB2 :: 2.1060 HB3 :: 1.9410 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 :: 122.8190 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 0.2 L 0.16 N 0.1 Q 0.09 R 0.09 A 0.08 K 0.07 E 0.05 F 0.04 Y 0.04 S 0.01 HN Overlap>> 1.Y34 1.Y34 C Shift Assignments>> C :: 176.2000 CA :: 54.9140 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 :: 8.2620 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 :: 120.4400 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 0.33 L 0.24 K 0.12 N 0.1 F 0.09 Y 0.07 R 0.01 C Shift Assignments>> C :: 175.2270 CA :: 54.2770 CB :: 41.2370 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 :: 8.4910 HA :: 4.6110 HB2 :: 2.5930 HB3 :: 2.5930 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 :: 120.3360 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 0.33 L 0.24 K 0.12 N 0.1 F 0.09 Y 0.06 R 0.01 HN Overlap>> 1.K37 1.K38 1.K37 1.K38 1.I9 1.I9 C Shift Assignments>> CA :: 54.1710 CB :: 41.2790 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 :: 7.9430 HA :: 4.6110 HB2 :: 2.5890 HB3 :: 2.5890 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 :: 119.9260 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 HN Overlap>> 1.K37 1.D8 1.K37 1.D8 C Shift Assignments>> C :: 173.3850 CA :: 60.7400 CB :: 39.9970 CG1 :: 27.5700 CG2 :: 16.6750 CD1 :: 14.4640 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 :: 8.0330 HA :: 4.1720 HB :: 1.7220 HG12 :: 1.3730 HG13 :: 0.9070 HG21 :: 0.7900 HG22 :: 0.7900 HG23 :: 0.7900 HD11 :: 0.7600 HD12 :: 0.7600 HD13 :: 0.7600 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 :: 119.8690 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>> A 0.36 N 0.28 D 0.14 L 0.07 R 0.03 Q 0.02 K 0.02 F 0.01 Y 0.01 E 0.01 C Shift Assignments>> C :: 176.4010 CA :: 52.5970 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 :: 8.4270 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 :: 125.5150 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>> D 0.22 L 0.15 N 0.12 A 0.09 Q 0.08 R 0.08 K 0.07 E 0.04 F 0.04 Y 0.04 S 0.01 HN Overlap>> 1.K21 1.A35 1.K21 1.A35 C Shift Assignments>> C :: 177.5830 CA :: 54.7310 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 :: 8.2210 HA :: 4.1910 HB2 :: 1.5350 HB3 :: 1.5350 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 :: 123.0190 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 0.33 F 0.32 D 0.11 L 0.08 I 0.08 N 0.04 C Shift Assignments>> C :: 176.5490 CA :: 57.2060 CB :: 39.4720 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 :: 7.9530 HB2 :: 3.3750 HB3 :: 3.3750 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 :: 112.5860 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 :: 174.1510 CA :: 45.4840 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.9150 HA2 :: 4.1000 HA3 :: 3.9200 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.7130 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 :: 174.3430 CA :: 58.3260 CB :: 64.0880 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.4050 HA :: 4.4860 HB2 :: 3.8580 HB3 :: 3.8580 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 :: 115.9910 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 0.31 L 0.25 K 0.14 F 0.1 N 0.08 Y 0.07 R 0.02 C Shift Assignments>> C :: 175.9080 CA :: 54.5480 CB :: 41.3380 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 :: 8.5530 HA :: 4.6680 HB2 :: 2.7420 HB3 :: 2.5980 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 :: 122.7740 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 0.52 D 0.24 F 0.07 L 0.07 Y 0.06 C Shift Assignments>> C :: 175.0090 CA :: 52.9470 CB :: 39.2700 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 :: 8.4880 HA :: 4.7380 HB2 :: 2.8610 HB3 :: 2.7900 HD21 :: 6.9520 HD22 :: 7.5930 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 :: 119.0460 ND2 :: 113.2210 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 0.68 I 0.13 K 0.1 Q 0.07 C Shift Assignments>> C :: 177.9250 CA :: 58.2730 CB :: 29.9780 CG :: 36.3480 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 :: 8.5810 HA :: 4.1650 HB2 :: 1.9520 HB3 :: 1.9520 HG2 :: 2.2960 HG3 :: 2.2960 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 :: 121.8070 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 0.63 K 0.14 I 0.12 Q 0.09 C Shift Assignments>> C :: 178.2010 CA :: 57.9750 CB :: 29.7480 CG :: 36.1820 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 :: 8.3650 HA :: 4.1710 HB2 :: 2.0640 HB3 :: 2.0640 HG2 :: 2.2970 HG3 :: 2.2970 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 :: 120.6110 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 0.7 K 0.1 I 0.1 Q 0.08 C Shift Assignments>> C :: 178.3860 CA :: 57.9360 CB :: 30.2210 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 :: 8.2340 HA :: 4.1410 HB2 :: 2.0290 HB3 :: 2.0290 HG2 :: 2.2920 HG3 :: 2.2920 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 :: 121.5000 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>> N 0.51 D 0.26 L 0.07 F 0.07 Y 0.06 C Shift Assignments>> C :: 178.4850 CA :: 52.8120 CB :: 39.3940 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 :: 8.3710 HA :: 4.7380 HB2 :: 2.7900 HB3 :: 2.8580 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 :: 121.7670 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 0.19 G 0.01 HN Overlap>> 1.L11 1.L11 1.A35 1.A35 C Shift Assignments>> C :: 179.2730 CA :: 58.9770 CB :: 32.3060 CG :: 25.0620 CD :: 29.1480 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 :: 8.2640 HA :: 4.1380 HB2 :: 1.9260 HB3 :: 1.9260 HG2 :: 1.5850 HG3 :: 1.4390 HD2 :: 1.7080 HD3 :: 1.7080 HE2 :: 3.0210 HE3 :: 3.0210 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 :: 123.0060 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 0.6 I 0.21 K 0.11 Q 0.05 C Shift Assignments>> C :: 179.4530 CA :: 58.9290 CB :: 29.5910 CG :: 36.3350 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 :: 8.2040 HA :: 4.1330 HB2 :: 2.1310 HB3 :: 2.0320 HG2 :: 2.4090 HG3 :: 2.4090 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 :: 120.2380 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 0.93 I 0.06 C Shift Assignments>> C :: 180.2630 CA :: 54.9930 CB :: 18.3310 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2790 HA :: 4.0840 HB1 :: 1.5690 HB2 :: 1.5690 HB3 :: 1.5690 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.5220 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 0.93 I 0.06 C Shift Assignments>> C :: 180.4670 CA :: 54.9580 CB :: 18.1680 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.1430 HA :: 4.1980 HB1 :: 1.5330 HB2 :: 1.5330 HB3 :: 1.5330 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.9110 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 0.38 K 0.36 E 0.11 R 0.09 I 0.04 C Shift Assignments>> C :: 178.6570 CA :: 58.5000 CB :: 28.3480 CG :: 34.0170 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 :: 8.0650 HA :: 4.1320 HB2 :: 2.1820 HB3 :: 2.1820 HG2 :: 2.5250 HG3 :: 2.4170 HE21 :: 6.8450 HE22 :: 7.5650 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 :: 118.9310 NE2 :: 111.9120 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>> K 0.63 L 0.21 R 0.11 I 0.03 G 0.01 C Shift Assignments>> C :: 179.0400 CA :: 57.5500 CB :: 42.1250 CG :: 25.0050 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 :: 4.1750 HB2 :: 1.6980 HB3 :: 1.6980 HG :: 1.5850 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 :: 121.2500 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 0.15 K 0.05 HN Overlap>> 1.E29 1.E29 C Shift Assignments>> C :: 178.1970 CA :: 59.7000 CB :: 29.9720 CG :: 27.5660 CD :: 43.4260 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 :: 8.0560 HA :: 4.0580 HB2 :: 1.9420 HB3 :: 1.9420 HG2 :: 1.6060 HG3 :: 1.7920 HD2 :: 3.2280 HD3 :: 3.2280 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 :: 120.5090 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 0.55 I 0.23 K 0.12 Q 0.07 HN Overlap>> 1.E36 1.E36 C Shift Assignments>> C :: 178.7190 CA :: 59.2580 CB :: 29.4220 CG :: 36.1300 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 :: 8.0060 HA :: 4.0620 HB2 :: 2.1370 HB3 :: 2.1370 HG2 :: 2.4020 HG3 :: 2.4020 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 :: 118.4940 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 0.67 I 0.17 K 0.08 Q 0.06 HN Overlap>> 1.R27 1.R27 C Shift Assignments>> C :: 176.2610 CA :: 59.0360 CB :: 30.1490 CG :: 36.2640 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 :: 8.0960 HA :: 4.1560 HB2 :: 2.0530 HB3 :: 2.0530 HG2 :: 2.2820 HG3 :: 2.2820 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 :: 120.6010 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 0.79 G 0.13 K 0.05 L 0.01 HN Overlap>> 1.Q33 1.Q33 1.R32 1.R32 C Shift Assignments>> C :: 177.6360 CA :: 58.5410 CB :: 29.6940 CG :: 27.5770 CD :: 43.4550 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 :: 8.0840 HA :: 4.1440 HB2 :: 1.9380 HB3 :: 1.9380 HG2 :: 1.7890 HG3 :: 1.6040 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 :: 119.6510 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: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> L 0.68 G 0.19 R 0.11 C Shift Assignments>> C :: 178.5860 CA :: 59.3090 CB :: 43.5040 CG :: 27.2400 CD1 :: 25.2100 CD2 :: 23.5630 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 :: 8.2950 HA :: 4.1140 HB2 :: 3.2260(A) HB3 :: 3.2260(A) HG :: 1.6010 HD11 :: 0.9070 HD12 :: 0.9070 HD13 :: 0.9070 HD21 :: 0.8710 HD22 :: 0.8710 HD23 :: 0.8710 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.2160 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.Q33 1.R30 1.Q33 1.R30 C Shift Assignments>> C :: 179.0040 CA :: 57.2020 CB :: 29.9080 CG :: 27.6330 CD :: 36.1610(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 :: 8.0590 HA :: 4.3130 HB2 :: 2.0960 HB3 :: 1.9440 HG2 :: 1.5990 HG3 :: 1.5990 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 :: 119.6810 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>> E 0.66 K 0.14 Q 0.1 I 0.07 HN Overlap>> 1.R30 1.R32 1.R30 1.R32 C Shift Assignments>> C :: 176.8760 CA :: 57.0570 CB :: 29.8290 CG :: 36.2570 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 :: 8.1150 HA :: 4.3140 HB2 :: 2.1020 HB3 :: 1.9360 HG2 :: 2.2910 HG3 :: 2.2910 HE21 :: 6.7540 HE22 :: 7.4890 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 :: 119.6410 NE2 :: 111.5190 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>> E 0.35 Y 0.26 F 0.16 I 0.16 K 0.02 N 0.01 HN Overlap>> 1.D6 1.D6 C Shift Assignments>> C :: 177.7620 CA :: 58.3160 CB :: 36.9150 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 :: 8.2560 HA :: 4.1420 HB2 :: 2.3060 HB3 :: 2.3060 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 :: 120.5030 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 0.95 I 0.03 HN Overlap>> 1.L11 1.K21 1.L11 1.K21 C Shift Assignments>> C :: 180.5130 CA :: 54.5970 CB :: 18.3090 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2090 HA :: 4.1590 HB1 :: 1.5460 HB2 :: 1.5460 HB3 :: 1.5460 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.0190 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 0.62 I 0.14 K 0.13 Q 0.08 HN Overlap>> 1.E28 1.E28 C Shift Assignments>> C :: 179.9580 CA :: 58.2840 CB :: 29.6520 CG :: 36.2100 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 :: 7.9480 HA :: 4.1380 HB2 :: 2.0470 HB3 :: 2.0470 HG2 :: 2.2990 HG3 :: 2.2990 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 :: 118.4060 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>> S 0.21 Y 0.17 F 0.17 I 0.09 E 0.09 K 0.07 R 0.07 Q 0.05 L 0.02 HN Overlap>> 1.D8 1.I9 1.D8 1.I9 C Shift Assignments>> C :: 178.3910 CA :: 59.2080 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 :: 7.9610 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 :: 119.8280 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 0.77 R 0.21 G 0.01 HN Overlap>> 1.D8 1.D8 C Shift Assignments>> C :: 177.2270 CA :: 57.4080 CB :: 32.7910 CG :: 24.9560 CD :: 29.1820 CE :: 42.2490 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 :: 7.9070 HA :: 4.1580 HB2 :: 1.8800 HB3 :: 1.8800 HG2 :: 1.5950 HG3 :: 1.5950 HD2 :: 1.7110 HD3 :: 1.7110 HE2 :: 3.0220 HE3 :: 3.0220 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 :: 119.9290 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 :: 177.8610 CA :: 52.9830 CB :: 19.0420 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8230 HA :: 4.2700 HB1 :: 1.4470 HB2 :: 1.4470 HB3 :: 1.4470 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.5450 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 0.77 R 0.21 G 0.01 C Shift Assignments>> C :: 176.4100 CA :: 56.2650 CB :: 32.9160 CG :: 24.8580 CD :: 29.1440 CE :: 42.2620 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 :: 7.9230 HA :: 4.2930 HB2 :: 1.8710 HB3 :: 1.7950 HG2 :: 1.5230 HG3 :: 1.4580 HD2 :: 1.7040 HD3 :: 1.7040 HE2 :: 3.0150 HE3 :: 3.0150 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 :: 119.4970 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 :: 174.4450 CA :: 54.3200 CB :: 32.5150 CG :: 24.7590 CD :: 29.1680 CE :: 42.1600 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 :: 8.1370 HA :: 4.6110 HB2 :: 1.8640 HB3 :: 1.7630 HG2 :: 1.5160 HG3 :: 1.4720 HD2 :: 1.7180 HD3 :: 1.7180 HE2 :: 3.0140 HE3 :: 3.0140 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 :: 123.8880 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 0.99 C Shift Assignments>> CA :: 63.1840 CB :: 32.1410 CG :: 27.4060 CD :: 50.6960 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 :: 4.4170 HB2 :: 2.3080 HB3 :: 2.3080 HG2 :: 2.0370 HG3 :: 2.0370 HD2 :: 3.8450 HD3 :: 3.6600 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 :: 176.6050 CA :: 52.2090 CB :: 19.1980 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.3650 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 :: 125.2030 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 G 0.14 R 0.12 C Shift Assignments>> CA :: 56.6830 CB :: 43.5350 CG :: 27.2680 CD1 :: 23.7080 CD2 :: 25.1640 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 :: 7.7880 HA :: 4.1860 HB2 :: 1.5800 HB3 :: 1.5800 HG :: 1.5930 HD11 :: 0.8690 HD12 :: 0.8690 HD13 :: 0.8690 HD21 :: 0.9070 HD22 :: 0.9070 HD23 :: 0.9070 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 :: 127.4340 Ave N Shift Values>> N :: 121.86(3.9) ########################################################################### Overall Results: #Consistent: 42 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #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: 158 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 247 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 2 N Shift Results: #Consistent: 44 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L31 HB2 = 3.2260(A), Expected = 1.61, Std = 0.3400, ChiSquare = 2.0048e-06 1.L31 HB3 = 3.2260(A), Expected = 1.52, Std = 0.3600, ChiSquare = 2.1489e-06 1.R32 Typing: Mistyped 1.R32 CD = 36.1610(S), Expected = 43.16, Std = 0.8800, ChiSquare = 1.8145e-15 1.R32 HD2 = 2.2920(S), Expected = 3.12, Std = 0.2400, ChiSquare = 5.6059e-04