Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.5 I 0.35 A 0.13 C Shift Assignments>> CE :: 16.8520 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>> HE1 :: 2.1190 HE2 :: 2.1190 HE3 :: 2.1190 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) 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.65 L 0.18 R 0.06 C 0.04 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.7760 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 4.0230 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.K3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.37 R 0.15 G 0.01 C Shift Assignments>> CA :: 56.0290 CB :: 33.6250 CG :: 25.0820 CD :: 28.9160 CE :: 42.5240 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 :: 8.5630 HA :: 4.4490 HB3 :: 1.7820 HD3 :: 1.5790 HE3 :: 2.9850 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 :: 120.9540 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.2200 CB :: 64.7230 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.8000 HA :: 4.4790 HB2 :: 4.2740 HB3 :: 4.0400 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 :: 117.4740 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>> C 0.39 I 0.28 E 0.27 K 0.03 C Shift Assignments>> CA :: 59.7200 CB :: 29.2500 CG :: 36.9660 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 :: 8.8650 HA :: 4.0540 HB3 :: 2.0810 HG3 :: 2.3800 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 :: 122.0760 Ave N Shift Values>> N :: 120.67(3.48) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.32 I 0.21 K 0.04 Q 0.01 M 0.01 C Shift Assignments>> CA :: 59.3930 CB :: 29.3750 CG :: 36.7240 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 :: 8.5720 HA :: 4.1260 HB3 :: 2.0790 HG3 :: 2.3460 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 :: 119.4420 Ave N Shift Values>> N :: 120.67(3.48) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.35 I 0.14 M 0.03 K 0.02 C Shift Assignments>> CA :: 59.0090 CB :: 30.1420 CG :: 37.0880 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 :: 8.0400 HA :: 4.3080 HG3 :: 2.3270 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 :: 120.5400 Ave N Shift Values>> N :: 120.67(3.48) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 L 0.32 R 0.14 C Shift Assignments>> CA :: 58.5870 CB :: 41.9920 CG :: 27.6230 CD1 :: 23.3840 CD2 :: 26.0930 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 :: 8.5350 HA :: 4.3040 HB2 :: 2.1100 HB3 :: 1.5730 HG :: 1.8360 HD11 :: 0.8680 HD12 :: 0.8680 HD13 :: 0.8680 HD21 :: 0.8410 HD22 :: 0.8410 HD23 :: 0.8410 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 :: 119.5930 Ave N Shift Values>> N :: 121.86(3.9) 1.S9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 62.0490 CB :: 62.3370 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.6090 HA :: 4.2980 HB3 :: 4.0710 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 :: 115.7450 Ave N Shift Values>> N :: 116.28(3.52) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 K 0.2 Y 0.16 L 0.16 D 0.1 C 0.08 I 0.03 R 0.02 C Shift Assignments>> CA :: 57.4020 CB :: 41.3130 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 :: 7.5700 HA :: 4.7110 HB2 :: 2.8390 HB3 :: 2.3960 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 :: 121.7110 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>> C 0.51 L 0.44 R 0.03 HN Overlap>> 1.M48 1.M48 C Shift Assignments>> CA :: 58.2550 CB :: 41.4450 CG :: 26.5520 CD1 :: 23.6160 CD2 :: 26.3970 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 :: 8.1630 HA :: 4.1580 HB3 :: 2.3060 HG :: 1.6230 HD11 :: 0.9740 HD12 :: 0.9740 HD13 :: 0.9740 HD21 :: 1.0910 HD22 :: 1.0910 HD23 :: 1.0910 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 :: 118.0890 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>> I 0.54 C 0.15 Y 0.15 F 0.14 C Shift Assignments>> CA :: 62.2340 CB :: 39.2500 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 :: 8.7570 HA :: 3.6770 HB2 :: 3.1710 HB3 :: 2.8930 HD1 :: 6.3930 HD2 :: 6.4050 HE2 :: 6.9620 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 :: 120.4620 Ave N Shift Values>> N :: 120.45(4.18) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 R 0.32 K 0.09 G 0.08 C Shift Assignments>> CA :: 59.1400 CB :: 30.3820 CG :: 28.6950 CD :: 43.4360 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 :: 7.4840 HA :: 3.9970 HB3 :: 2.0500 HG3 :: 1.7050 HD3 :: 3.3300 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 :: 115.5130 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.M14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.4 A 0.09 C Shift Assignments>> CA :: 55.9300 CB :: 34.1250 CG :: 32.5540 CE :: 16.8090 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 :: 7.6090 HA :: 4.3740 HB2 :: 2.6770 HB3 :: 2.4140 HG3 :: 3.2080 HE1 :: 1.9060 HE2 :: 1.9060 HE3 :: 1.9060 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 :: 114.2240 Ave N Shift Values>> N :: 120.09(3.57) 1.F15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 K 0.2 Y 0.19 C 0.11 I 0.09 L 0.07 R 0.04 D 0.02 C Shift Assignments>> CA :: 59.4180 CB :: 41.6790 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 :: 7.3770 HA :: 4.2850 HB2 :: 2.8110 HB3 :: 2.5600 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 :: 115.0690 Ave N Shift Values>> N :: 120.45(4.18) 1.D16 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.59 D 0.17 C 0.08 F 0.05 Y 0.04 L 0.04 C Shift Assignments>> CA :: 52.2740 CB :: 38.8930 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 :: 7.2890 HA :: 4.4350 HB3 :: 1.4500(S) 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 :: 116.7340 Ave N Shift Values>> N :: 120.65(3.86) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 K 0.35 R 0.21 G 0.02 C Shift Assignments>> CA :: 58.2950 CB :: 32.9620 CG :: 25.0370 CD :: 28.3570 CE :: 42.7300 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 :: 7.5040 HA :: 4.0390 HB3 :: 1.8980 HG2 :: 1.5710 HG3 :: 1.4780 HD3 :: 1.6320 HE3 :: 3.0480 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 :: 124.2540 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 C 0.18 M 0.05 E 0.03 Y 0.03 D 0.02 F 0.02 C Shift Assignments>> CA :: 51.7070 CB :: 36.9150 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 :: 8.0180 HA :: 4.7400 HB2 :: 3.3100 HB3 :: 2.8760 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 :: 113.6290 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.39 I 0.01 C 0.01 C Shift Assignments>> CA :: 54.1950 CB :: 17.0120 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8210 HA :: 4.1010 HB1 :: 1.3840 HB2 :: 1.3840 HB3 :: 1.3840 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.3550 Ave N Shift Values>> N :: 123.23(3.54) 1.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.19 L 0.19 F 0.07 K 0.05 C 0.05 Y 0.05 C Shift Assignments>> CA :: 53.2320 CB :: 40.9160 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 :: 8.5360 HA :: 4.7080 HB2 :: 3.1800 HB3 :: 2.4450 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 :: 118.3730 Ave N Shift Values>> N :: 120.65(3.86) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 L 0.14 C 0.03 R 0.03 F 0.01 D 0.01 C Shift Assignments>> CA :: 44.9980 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.4030 HA2 :: 4.0640 HA3 :: 3.4540 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.1850 Ave N Shift Values>> N :: 109.67(3.87) 1.Y22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 L 0.28 K 0.1 D 0.09 F 0.07 C 0.05 Y 0.04 G 0.02 C Shift Assignments>> CA :: 56.1060 CB :: 43.0800 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 :: 8.0140 HA :: 5.1850 HB2 :: 2.7210 HB3 :: 2.5700 HD2 :: 6.7260 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 :: 115.6300 Ave N Shift Values>> N :: 120.52(4.2) 1.I23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 C Shift Assignments>> CA :: 60.5810 CB :: 38.8440 CG1 :: 26.9350 CG2 :: 17.2860 CD1 :: 15.4630 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 :: 9.8430 HA :: 4.7670 HB :: 1.8700 HG13 :: 0.2790 HG21 :: 0.9470 HG22 :: 0.9470 HG23 :: 0.9470 HD11 :: 0.2630 HD12 :: 0.2630 HD13 :: 0.2630 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 :: 125.6310 Ave N Shift Values>> N :: 121.46(4.28) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 L 0.26 N 0.09 K 0.08 R 0.07 C 0.05 F 0.03 Y 0.02 G 0.02 C Shift Assignments>> CA :: 51.9380 CB :: 42.1850 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 :: 9.0410 HA :: 4.9710 HB2 :: 3.3610 HB3 :: 2.4930 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 :: 128.2850 Ave N Shift Values>> N :: 120.65(3.86) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.42 R 0.08 G 0.02 HN Overlap>> 1.Y61 1.K29 1.Y61 1.K29 C Shift Assignments>> CA :: 58.8870 CB :: 42.6870 CG :: 27.2870 CD1 :: 25.3840 CD2 :: 24.5240 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 :: 8.5370 HA :: 3.9990 HG :: 1.6790 HD11 :: 0.9360 HD12 :: 0.9360 HD13 :: 0.9360 HD21 :: 0.9750 HD22 :: 0.9750 HD23 :: 0.9750 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 :: 118.6960 Ave N Shift Values>> N :: 121.86(3.9) 1.D26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.24 C 0.11 L 0.11 D 0.08 K 0.08 I 0.06 N 0.01 C Shift Assignments>> CA :: 57.9080 CB :: 40.6280 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 :: 7.9230 HA :: 4.3920 HB2 :: 2.8050 HB3 :: 2.6570 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 :: 118.2680 Ave N Shift Values>> N :: 120.65(3.86) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 I 0.3 E 0.21 K 0.01 C Shift Assignments>> CA :: 59.1920 CB :: 29.4450 CG :: 37.8020 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 :: 8.6690 HA :: 4.0120 HB3 :: 2.2540 HG3 :: 2.8670 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 :: 121.3430 Ave N Shift Values>> N :: 120.67(3.48) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 L 0.44 K 0.05 G 0.01 C Shift Assignments>> CA :: 58.5000 CB :: 42.0860 CD1 :: 26.3470 CD2 :: 23.2020 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 :: 8.6250 HA :: 4.1160 HB2 :: 2.0880 HB3 :: 1.7800 HG :: 1.4920 HD11 :: 0.9790 HD12 :: 0.9790 HD13 :: 0.9790 HD21 :: 1.0330 HD22 :: 1.0330 HD23 :: 1.0330 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 :: 121.2330 Ave N Shift Values>> N :: 121.86(3.9) 1.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 K 0.3 R 0.12 G 0.01 HN Overlap>> 1.L25 1.L25 C Shift Assignments>> CA :: 61.2850 CB :: 32.5410 CG :: 25.9630 CD :: 29.8400 CE :: 42.0200 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 :: 8.6120 HA :: 3.8330 HB3 :: 2.0550 HG3 :: 1.3170 HD3 :: 1.7410 HE3 :: 2.9490 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.7730 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.86 C 0.13 C Shift Assignments>> CA :: 64.9900 CB :: 38.3510 CG1 :: 29.4500 CG2 :: 17.3400 CD1 :: 13.4130 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 :: 8.1800 HA :: 3.8170 HB :: 1.9250 HG12 :: 1.6630 HG13 :: 1.2300 HG21 :: 0.9480 HG22 :: 0.9480 HG23 :: 0.9480 HD11 :: 0.8820 HD12 :: 0.8820 HD13 :: 0.8820 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 :: 119.3630 Ave N Shift Values>> N :: 121.46(4.28) 1.M31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 M 0.17 V 0.14 A 0.07 C Shift Assignments>> CA :: 57.1420 CB :: 31.8090 CE :: 19.9900 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 :: 7.5160 HA :: 4.2350 HB2 :: 2.4580 HG2 :: 2.1220 HE1 :: 2.0120 HE2 :: 2.0120 HE3 :: 2.0120 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.3600 Ave N Shift Values>> N :: 120.09(3.57) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 C 0.42 R 0.11 C Shift Assignments>> CA :: 57.5230 CB :: 41.8380 CG :: 27.1100 CD1 :: 27.0360 CD2 :: 24.0040 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 :: 8.5120 HA :: 4.0400 HB2 :: 2.0860 HB3 :: 1.4370 HG :: 1.8590 HD11 :: 0.9040 HD12 :: 0.9040 HD13 :: 0.9040 HD21 :: 0.9010 HD22 :: 0.9010 HD23 :: 0.9010 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 :: 117.9130 Ave N Shift Values>> N :: 121.86(3.9) 1.Q33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.23 K 0.2 E 0.1 R 0.05 I 0.05 C Shift Assignments>> CA :: 58.7580 CB :: 28.0980 CG :: 34.4300 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 :: 8.8440 HA :: 4.1210 HB3 :: 2.1440 HG2 :: 2.5910 HG3 :: 2.4580 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.7160 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.69 M 0.27 C 0.01 C Shift Assignments>> CA :: 53.6290 CB :: 18.4500 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.6030 HA :: 4.3290 HB1 :: 1.6130 HB2 :: 1.6130 HB3 :: 1.6130 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.2420 Ave N Shift Values>> N :: 123.23(3.54) 1.T35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> CA :: 64.0940 CB :: 71.2880 CG2 :: 21.5530 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 :: 7.5060 HA :: 4.0590 HB :: 4.3330 HG21 :: 1.4480 HG22 :: 1.4480 HG23 :: 1.4480 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 :: 106.7380 Ave N Shift Values>> N :: 115.42(4.75) 1.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> CA :: 45.6170 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.6940 HA2 :: 4.2820 HA3 :: 3.8180 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.3050 Ave N Shift Values>> N :: 109.67(3.87) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.37 M 0.2 Q 0.02 K 0.01 C Shift Assignments>> CA :: 55.1050 CB :: 31.1380 CG :: 36.6840 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 :: 7.5180 HA :: 4.3160 HB2 :: 2.0720 HB3 :: 1.7210 HG3 :: 2.3820 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 :: 120.0890 Ave N Shift Values>> N :: 120.67(3.48) 1.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> CA :: 63.5290 CB :: 68.6730 CG2 :: 21.7260 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.6620 HA :: 4.4450 HB :: 4.1860 HG21 :: 1.1690 HG22 :: 1.1690 HG23 :: 1.1690 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 :: 119.9090 Ave N Shift Values>> N :: 115.42(4.75) 1.I39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 I 0.31 A 0.06 C Shift Assignments>> CA :: 57.6810 CB :: 38.3750 CG1 :: 25.4550 CG2 :: 18.4230 CD1 :: 11.3900 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 :: 8.3890 HA :: 4.6590 HB :: 2.0640 HG12 :: 1.5600 HG13 :: 0.9350 HG21 :: 0.9460 HG22 :: 0.9460 HG23 :: 0.9460 HD11 :: 0.6060 HD12 :: 0.6060 HD13 :: 0.6060 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 :: 128.7060 Ave N Shift Values>> N :: 121.46(4.28) 1.T40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.67 C 0.32 C Shift Assignments>> CA :: 59.8580 CB :: 72.3000 CG2 :: 21.4560 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 :: 9.7040 HB :: 4.7390 HG21 :: 1.2610 HG22 :: 1.2610 HG23 :: 1.2610 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 :: 119.8430 Ave N Shift Values>> N :: 115.42(4.75) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.29 I 0.26 K 0.04 Q 0.01 C Shift Assignments>> CA :: 59.8360 CB :: 29.1800 CG :: 36.6570 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 :: 8.9290 HA :: 4.0470 HB3 :: 2.1250 HG3 :: 2.3880 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 :: 119.7390 Ave N Shift Values>> N :: 120.67(3.48) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.24 Y 0.2 L 0.14 K 0.12 D 0.11 C 0.1 I 0.04 N 0.01 C Shift Assignments>> CA :: 57.4250 CB :: 40.8920 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 :: 7.8450 HA :: 4.3840 HB3 :: 2.4910 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 :: 117.6730 Ave N Shift Values>> N :: 120.65(3.86) 1.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.24 F 0.18 L 0.14 Y 0.13 R 0.12 C 0.08 D 0.05 I 0.03 C Shift Assignments>> CA :: 58.2300 CB :: 42.1000 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 :: 7.5910 HA :: 4.2310 HB2 :: 3.2650 HB3 :: 2.3140 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 :: 119.9020 Ave N Shift Values>> N :: 120.65(3.86) 1.I44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> CA :: 65.4150 CB :: 38.7550 CG1 :: 29.7400 CG2 :: 18.3650 CD1 :: 14.1750 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 :: 7.1890 HA :: 3.3460 HB :: 1.8560 HG21 :: 0.9210 HG22 :: 0.9210 HG23 :: 0.9210 HD11 :: 0.8920 HD12 :: 0.8920 HD13 :: 0.8920 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 :: 116.6270 Ave N Shift Values>> N :: 121.46(4.28) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.35 I 0.13 K 0.03 M 0.03 Q 0.02 C Shift Assignments>> CA :: 59.6050 CB :: 30.1230 CG :: 36.4590 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 :: 8.1630 HA :: 3.9020 HB3 :: 2.1810 HG3 :: 2.4320 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 :: 117.8670 Ave N Shift Values>> N :: 120.67(3.48) 1.E46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.31 I 0.22 K 0.03 M 0.01 C Shift Assignments>> CA :: 58.8700 CB :: 29.3780 CG :: 37.2130 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 :: 8.4620 HA :: 4.2380 HB3 :: 2.0330 HG2 :: 2.4600 HG3 :: 2.3110 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 :: 116.2980 Ave N Shift Values>> N :: 120.67(3.48) 1.L47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 L 0.36 R 0.1 C Shift Assignments>> CA :: 58.5020 CB :: 41.8260 CG :: 26.9450 CD1 :: 24.4370 CD2 :: 26.8210 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 :: 8.1300 HA :: 4.2690 HB2 :: 2.1180 HB3 :: 1.5850 HG :: 2.3530 HD11 :: 0.9990 HD12 :: 0.9990 HD13 :: 0.9990 HD21 :: 1.0290 HD22 :: 1.0290 HD23 :: 1.0290 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 :: 121.0220 Ave N Shift Values>> N :: 121.86(3.9) 1.M48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 M 0.42 A 0.02 HN Overlap>> 1.L11 1.L11 C Shift Assignments>> CA :: 57.7310 CB :: 30.5590 CG :: 32.1870 CE :: 17.5810 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 :: 8.2000 HA :: 4.3180 HB2 :: 2.1770 HB3 :: 1.9120 HG2 :: 2.6140 HG3 :: 2.4610 HE1 :: 1.9190 HE2 :: 1.9190 HE3 :: 1.9190 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 :: 118.0270 Ave N Shift Values>> N :: 120.09(3.57) 1.K49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.41 R 0.14 C Shift Assignments>> CA :: 59.0120 CB :: 32.5970 CG :: 25.4400 CD :: 29.4210 CE :: 42.2300 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 :: 8.0730 HA :: 4.0710 HB3 :: 1.9090 HG3 :: 1.4880 HD3 :: 1.6910 HE3 :: 2.9700 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 :: 117.4270 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.35 L 0.26 F 0.08 C 0.06 D 0.06 K 0.06 G 0.05 Y 0.05 C Shift Assignments>> CA :: 56.7930 CB :: 43.4440 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 :: 7.6760 HA :: 4.3880 HB2 :: 3.1480 HB3 :: 2.7780 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 :: 117.3800 Ave N Shift Values>> N :: 120.65(3.86) 1.G51 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 :: 46.3230 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.8780 HA2 :: 4.0220 HA3 :: 2.7970 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 101.6920 Ave N Shift Values>> N :: 109.67(3.87) 1.D52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.26 L 0.08 F 0.08 C 0.07 Y 0.07 C Shift Assignments>> CA :: 53.3030 CB :: 39.5240 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 :: 8.5450 HA :: 4.5920 HB2 :: 2.9800 HB3 :: 2.2600 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 :: 120.5400 Ave N Shift Values>> N :: 120.65(3.86) 1.K53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.41 R 0.16 C Shift Assignments>> CA :: 57.7880 CB :: 33.0430 CG :: 24.7200 CD :: 28.5090 CE :: 42.2640 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 :: 7.7940 HA :: 4.1770 HB3 :: 1.9590 HG2 :: 1.6600 HG3 :: 1.4790 HD3 :: 1.7160 HE3 :: 3.1010 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 :: 125.9060 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.65 C 0.16 M 0.03 D 0.03 Y 0.03 F 0.02 E 0.02 C Shift Assignments>> CA :: 51.6780 CB :: 37.1590 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 :: 8.1200 HA :: 4.8200 HB2 :: 3.2190 HB3 :: 2.8820 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 :: 113.6880 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.28 C 0.17 Y 0.16 F 0.13 D 0.08 E 0.06 M 0.03 L 0.03 I 0.02 C Shift Assignments>> CA :: 55.0710 CB :: 38.0190 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 7.7340 HA :: 4.5070 HB2 :: 3.0830 HB3 :: 2.6430 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 :: 115.7560 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.2 L 0.19 F 0.06 K 0.05 C 0.05 Y 0.04 C Shift Assignments>> CA :: 52.9840 CB :: 40.9650 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 :: 8.6910 HA :: 4.7260 HB2 :: 3.0300 HB3 :: 2.3710 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 :: 118.4200 Ave N Shift Values>> N :: 120.65(3.86) 1.G57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> CA :: 45.7660 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.3080 HA2 :: 4.0720 HA3 :: 3.4870 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.9330 Ave N Shift Values>> N :: 109.67(3.87) 1.R58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.26 R 0.16 G 0.1 C Shift Assignments>> CA :: 53.9510 CB :: 34.3780 CG :: 25.8660 CD :: 43.1150 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 :: 7.6950 HA :: 4.9250 HB3 :: 1.5450 HG3 :: 1.2800 HD2 :: 2.5330 HD3 :: 2.2720 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 :: 115.5730 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.I59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> CA :: 60.5590 CB :: 39.9970 CG1 :: 28.2150 CG2 :: 17.2460 CD1 :: 13.3560 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 :: 9.4370 HA :: 5.0760 HB :: 1.7970 HG21 :: 0.9480 HG22 :: 0.9480 HG23 :: 0.9480 HD11 :: 0.3450 HD12 :: 0.3450 HD13 :: 0.3450 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 :: 126.1150 Ave N Shift Values>> N :: 121.46(4.28) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.25 N 0.1 K 0.09 R 0.04 C 0.04 F 0.04 Y 0.03 C Shift Assignments>> CA :: 52.5040 CB :: 41.9010 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 :: 9.3930 HA :: 5.1830 HB2 :: 3.2670 HB3 :: 2.7950 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 :: 129.2750 Ave N Shift Values>> N :: 120.65(3.86) 1.Y61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.54 C 0.19 Y 0.13 F 0.1 HN Overlap>> 1.L25 1.L25 C Shift Assignments>> CA :: 62.1890 CB :: 38.0890 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 :: 8.4470 HB2 :: 2.4410 HB3 :: 2.1570 HD1 :: 6.3670 HE1 :: 6.5690 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 :: 118.6910 Ave N Shift Values>> N :: 120.52(4.2) 1.D62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.24 C 0.11 L 0.1 K 0.08 D 0.08 I 0.07 C Shift Assignments>> CA :: 57.9460 CB :: 40.6240 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 :: 7.7510 HA :: 4.0850 HB3 :: 2.6240 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 :: 118.1100 Ave N Shift Values>> N :: 120.65(3.86) 1.E63 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.44 E 0.3 I 0.2 K 0.02 M 0.01 C Shift Assignments>> CA :: 58.6840 CB :: 29.7090 CG :: 37.5150 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 :: 8.8860 HA :: 4.0440 HB2 :: 2.4820 HB3 :: 2.2130 HG3 :: 3.0020(S) 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 :: 120.4420 Ave N Shift Values>> N :: 120.67(3.48) 1.F64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.45 F 0.19 Y 0.18 C 0.15 C Shift Assignments>> CA :: 61.7060 CB :: 39.7780 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 :: 9.3170 HA :: 4.0200 HB2 :: 3.4340 HB3 :: 3.1580 HD1 :: 6.8790 HE1 :: 7.1200 HZ :: 7.4650 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 :: 125.2490 Ave N Shift Values>> N :: 120.45(4.18) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.46 C Shift Assignments>> CA :: 58.0930 CB :: 41.4880 CD1 :: 23.1870 CD2 :: 25.3130 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 :: 7.8650 HA :: 3.6720 HB2 :: 1.8120 HG :: 1.2820 HD11 :: 0.7380 HD12 :: 0.7380 HD13 :: 0.7380 HD21 :: 0.6980 HD22 :: 0.6980 HD23 :: 0.6980 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 :: 117.5400 Ave N Shift Values>> N :: 121.86(3.9) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.36 C 0.35 K 0.08 I 0.08 Q 0.06 M 0.04 C Shift Assignments>> CA :: 58.6220 CB :: 29.8200 CG :: 35.9760 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 :: 6.9180 HA :: 4.0740 HB3 :: 2.0730 HG3 :: 2.3290 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 :: 116.2500 Ave N Shift Values>> N :: 120.67(3.48) 1.F67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.25 C 0.12 I 0.11 K 0.09 L 0.07 D 0.03 C Shift Assignments>> CA :: 58.9370 CB :: 40.8040 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 :: 8.6130 HA :: 4.5990 HB2 :: 3.2990 HB3 :: 3.0640 HD1 :: 7.1180 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 :: 122.2580 Ave N Shift Values>> N :: 120.45(4.18) 1.M68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 C 0.28 A 0.15 C Shift Assignments>> CA :: 52.9810 CB :: 32.4140 CG :: 31.9950 CE :: 15.4770 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 :: 7.4720 HA :: 4.3500 HB3 :: 1.6450 HG2 :: 1.8660 HG3 :: 1.3740 HE1 :: 1.0580 HE2 :: 1.0580 HE3 :: 1.0580 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 :: 111.7260 Ave N Shift Values>> N :: 120.09(3.57) 1.K69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.44 R 0.08 C Shift Assignments>> CA :: 58.6070 CB :: 32.1880 CG :: 24.4710 CD :: 29.4150 CE :: 42.0290 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 :: 7.1520 HA :: 4.0060 HB3 :: 1.9850 HG3 :: 1.4170 HD3 :: 1.7120 HE3 :: 2.9370 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 :: 123.7540 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> CA :: 45.4950 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.8620 HA2 :: 3.9850 HA3 :: 3.7120 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.9750 Ave N Shift Values>> N :: 109.67(3.87) 1.V71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> CA :: 63.2510 CB :: 31.9760 CG1 :: 21.9780 CG2 :: 22.0700 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.4130 HA :: 3.7840 HB :: 1.9400 HG11 :: 0.6750 HG12 :: 0.6750 HG13 :: 0.6750 HG21 :: 0.8640 HG22 :: 0.8640 HG23 :: 0.8640 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 :: 121.5100 Ave N Shift Values>> N :: 121.14(4.54) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 K 0.19 M 0.17 R 0.16 E 0.11 Q 0.06 V 0.05 C Shift Assignments>> CA :: 57.8690 CB :: 31.9410 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 :: 7.9040 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 :: 130.5080 Ave N Shift Values>> N :: 120.67(3.48) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 70 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 72 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 72 #Suspicious: 0 C Shift Results: #Consistent: 216 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 401 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 70 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D16 HB3 = 1.4500(S), Expected = 2.66, Std = 0.2800, ChiSquare = 1.5502e-05 1.E63 HG3 = 3.0020(S), Expected = 2.25, Std = 0.2200, ChiSquare = 6.3041e-04