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.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.51 H 0.48 C Shift Assignments>> C :: 176.3850 CA :: 58.5460 CB :: 30.2700 CD2 :: 119.1100 CE1 :: 138.5370 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> HA :: 4.5690 HB2 :: 3.2490 HB3 :: 3.2060 HD2 :: 7.0460 HE1 :: 7.9950 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.94 A 0.05 C Shift Assignments>> C :: 178.5890 CA :: 57.6980 CB :: 31.9000 CG :: 32.5170 CE :: 17.5170 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 :: 8.3490 HA :: 4.1740 HB2 :: 2.0950 HB3 :: 2.1700 HG2 :: 2.5240 HG3 :: 2.6670 HE1 :: 2.0520 HE2 :: 2.0520 HE3 :: 2.0520 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 :: 118.7040 Ave N Shift Values>> N :: 120.09(3.57) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.A43 1.A43 C Shift Assignments>> C :: 178.0010 CA :: 66.1100 CB :: 31.3520 CG1 :: 21.0850 CG2 :: 22.3920 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 :: 7.9310 HA :: 3.8050 HB :: 2.1790 HG11 :: 1.0730 HG12 :: 1.0730 HG13 :: 1.0730 HG21 :: 1.0850 HG22 :: 1.0850 HG23 :: 1.0850 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 :: 121.4990 Ave N Shift Values>> N :: 121.14(4.54) 1.K6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.82 R 0.17 HN Overlap>> 1.V84 1.V84 1.H46 1.H46 C Shift Assignments>> C :: 180.1060 CA :: 59.6980 CB :: 32.1530 CG :: 25.5880 CD :: 29.3390 CE :: 41.7890 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 :: 8.0170 HA :: 4.0840 HB2 :: 1.9950 HB3 :: 1.9950 HG2 :: 1.4400 HG3 :: 1.4400 HD2 :: 1.6420 HD3 :: 1.6420 HE2 :: 2.9930 HE3 :: 2.8860 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.7990 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 177.4490 CA :: 66.2840 CB :: 31.1010 CG1 :: 22.0110 CG2 :: 23.0640 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.4300 HA :: 3.7370 HB :: 2.0100 HG11 :: 0.8640 HG12 :: 0.8640 HG13 :: 0.8640 HG21 :: 0.9520 HG22 :: 0.9520 HG23 :: 0.9520 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.9420 Ave N Shift Values>> N :: 121.14(4.54) 1.S8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.7660 CA :: 62.3800 CB :: 60.3360 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3160 HA :: 4.2510 HB2 :: 3.8790 HB3 :: 3.9960 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 :: 116.1700 Ave N Shift Values>> N :: 116.28(3.52) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.79 R 0.2 HN Overlap>> 1.E52 1.E52 C Shift Assignments>> C :: 179.0450 CA :: 59.5550 CB :: 32.0330 CG :: 25.8620 CD :: 29.0090 CE :: 41.7190 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 :: 8.0050 HA :: 4.1470 HB2 :: 1.9570 HB3 :: 1.9570 HG2 :: 1.4510 HG3 :: 1.5940 HD2 :: 1.6960 HD3 :: 1.6960 HE2 :: 2.8840 HE3 :: 2.9540 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.2130 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.76 Y 0.23 C Shift Assignments>> C :: 176.6980 CA :: 61.6340 CB :: 39.2160 CD1 :: 131.0810 CE1 :: 130.6360 CZ :: 128.5800 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 :: 7.9160 HA :: 4.2230 HB2 :: 3.0450 HB3 :: 2.9400 HD1 :: 6.9510 HE1 :: 7.0420 HZ :: 6.8220 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 :: 123.0770 Ave N Shift Values>> N :: 120.45(4.18) 1.L11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.87 R 0.09 G 0.02 C Shift Assignments>> C :: 178.4750 CA :: 57.6020 CB :: 42.3070 CG :: 26.8190 CD1 :: 24.6360 CD2 :: 25.4380 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 :: 8.8210 HA :: 3.8120 HB2 :: 1.6020 HB3 :: 1.2900 HG :: 1.4290 HD11 :: 0.2870 HD12 :: 0.2870 HD13 :: 0.2870 HD21 :: 0.4830 HD22 :: 0.4830 HD23 :: 0.4830 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 :: 118.7310 Ave N Shift Values>> N :: 121.86(3.9) 1.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.26 P 0.25 T 0.23 I 0.18 F 0.01 Y 0.01 S 0.01 W 0.01 C Shift Assignments>> C :: 175.4180 CA :: 63.0090 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.0080 HA :: 4.0220 HB2 :: 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 :: 112.8540 Ave N Shift Values>> N :: 116.28(3.52) 1.L13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.94 R 0.04 HN Overlap>> 1.A102 1.A102 C Shift Assignments>> C :: 179.1970 CA :: 58.8070 CB :: 41.6790 CG :: 26.9390 CD1 :: 25.4190 CD2 :: 24.0390 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 :: 7.6790 HA :: 4.1090 HB2 :: 1.6640 HB3 :: 1.8360 HG :: 1.4650 HD11 :: 0.8370 HD12 :: 0.8370 HD13 :: 0.8370 HD21 :: 0.9400 HD22 :: 0.9400 HD23 :: 0.9400 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 :: 122.0580 Ave N Shift Values>> N :: 121.86(3.9) 1.V14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.6580 CA :: 64.2590 CB :: 31.5730 CG1 :: 20.7840 CG2 :: 21.7650 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.0560 HA :: 3.5790 HB :: 1.8930 HG11 :: 0.6000 HG12 :: 0.6000 HG13 :: 0.6000 HG21 :: 0.5360 HG22 :: 0.5360 HG23 :: 0.5360 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 :: 115.0480 Ave N Shift Values>> N :: 121.14(4.54) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.75 R 0.17 A 0.04 G 0.02 C Shift Assignments>> C :: 178.2170 CA :: 55.3670 CB :: 42.4440 CG :: 26.9890 CD1 :: 26.2250 CD2 :: 22.9870 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 :: 7.8360 HA :: 4.3420 HB2 :: 1.7730 HB3 :: 1.5170 HG :: 1.5980 HD11 :: 0.6190 HD12 :: 0.6190 HD13 :: 0.6190 HD21 :: 0.7730 HD22 :: 0.7730 HD23 :: 0.7730 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 :: 111.6680 Ave N Shift Values>> N :: 121.86(3.9) 1.R16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.67 K 0.27 G 0.04 C Shift Assignments>> C :: 176.0840 CA :: 56.4750 CB :: 31.5680 CG :: 27.3980 CD :: 42.8670 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 :: 8.0470 HA :: 4.3240 HB2 :: 1.4040 HB3 :: 1.5370 HG2 :: 1.0540 HG3 :: 1.1790 HD2 :: 2.9670 HD3 :: 2.8820 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 :: 115.9370 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.H17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.51 W 0.48 C Shift Assignments>> C :: 175.8220 CA :: 57.7470 CB :: 32.8580 CD2 :: 120.9720 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.3380 HA :: 4.8760 HB2 :: 3.1460 HB3 :: 3.1570 HD2 :: 6.9270 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 115.4130 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.N18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.81 D 0.09 Y 0.03 F 0.03 L 0.01 M 0.01 HN Overlap>> 1.E174 1.E174 C Shift Assignments>> CA :: 50.9390 CB :: 38.0780 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 :: 8.8950 HA :: 5.2230 HB2 :: 2.4920 HB3 :: 2.8560 HD21 :: 7.5330 HD22 :: 6.8980 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 :: 114.8480 ND2 :: 109.7510 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 178.5870 CA :: 65.4840 CB :: 30.1640 CG :: 27.3250 CD :: 49.9730 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 :: 4.5820 HB2 :: 2.3020 HB3 :: 2.3020 HG2 :: 2.0280 HG3 :: 2.0270 HD2 :: 3.8410 HD3 :: 3.3220 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.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.55 M 0.43 I 0.01 HN Overlap>> 1.K62 1.K62 C Shift Assignments>> C :: 179.8440 CA :: 54.2070 CB :: 18.0020 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7750 HA :: 4.1700 HB1 :: 1.5090 HB2 :: 1.5090 HB3 :: 1.5090 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.5920 Ave N Shift Values>> N :: 123.23(3.54) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.83 G 0.1 R 0.06 C Shift Assignments>> C :: 178.4410 CA :: 57.7090 CB :: 43.2280 CG :: 26.9260 CD1 :: 24.3670 CD2 :: 24.7150 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 :: 7.7820 HA :: 4.1040 HB2 :: 1.7890 HB3 :: 1.5970 HG :: 1.7380 HD11 :: 0.9630 HD12 :: 0.9630 HD13 :: 0.9630 HD21 :: 0.9060 HD22 :: 0.9060 HD23 :: 0.9060 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 :: 121.4450 Ave N Shift Values>> N :: 121.86(3.9) 1.I22 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> I 0.98 A 0.01 C Shift Assignments>> C :: 175.7080 CA :: 58.9990 CB :: 38.4370 CG1 :: 25.4890 CG2 :: 17.8460 CD1 :: 14.8990 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 :: 6.9390 HA :: 4.8040 HB :: 2.2440 HG12 :: 1.3840 HG21 :: 0.9790 HG22 :: 0.9790 HG23 :: 0.9790 HD11 :: 0.8670 HD12 :: 0.8670 HD13 :: 0.8670 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 :: 103.6930(S) Ave N Shift Values>> N :: 121.46(4.28) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 174.0550 CA :: 46.6630 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.7540 HA2 :: 3.9820 HA3 :: 3.8620 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.8330 Ave N Shift Values>> N :: 109.67(3.87) 1.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.21 R 0.02 A 0.02 HN Overlap>> 1.A102 1.A102 C Shift Assignments>> C :: 174.1940 CA :: 53.8010 CB :: 45.1220 CG :: 26.7530 CD1 :: 23.7990 CD2 :: 27.1230 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 :: 7.5200 HA :: 4.2710 HB2 :: 1.7930 HB3 :: 1.0920 HG :: 1.4580 HD11 :: 0.8800 HD12 :: 0.8800 HD13 :: 0.8800 HD21 :: 0.7360 HD22 :: 0.7360 HD23 :: 0.7360 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 :: 122.0480 Ave N Shift Values>> N :: 121.86(3.9) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.29 K 0.13 R 0.08 N 0.06 F 0.05 Y 0.03 C Shift Assignments>> C :: 174.9470 CA :: 53.3500 CB :: 42.0900 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 :: 8.5910 HA :: 4.8810 HB2 :: 2.6090 HB3 :: 2.6090 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 :: 125.9400 Ave N Shift Values>> N :: 120.65(3.86) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.74 G 0.11 A 0.07 R 0.06 HN Overlap>> 1.I128 1.I128 C Shift Assignments>> C :: 177.9240 CA :: 52.8880 CB :: 43.1240 CG :: 26.9790 CD1 :: 23.2890 CD2 :: 25.4320 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 :: 8.3800 HA :: 4.8220 HB2 :: 1.7870 HB3 :: 1.2480 HG :: 1.5730 HD11 :: 0.8320 HD12 :: 0.8320 HD13 :: 0.8320 HD21 :: 0.9340 HD22 :: 0.9340 HD23 :: 0.9340 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 :: 122.2170 Ave N Shift Values>> N :: 121.86(3.9) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.4 N 0.24 L 0.19 F 0.05 K 0.04 Y 0.04 HN Overlap>> 1.D157 1.D157 C Shift Assignments>> C :: 178.1080 CA :: 52.3930 CB :: 41.0010 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 :: 8.5320 HA :: 4.7310 HB2 :: 3.4940 HB3 :: 2.9290 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 :: 121.0820 Ave N Shift Values>> N :: 120.65(3.86) 1.A28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.36 I 0.01 HN Overlap>> 1.R132 1.R132 C Shift Assignments>> C :: 178.5440 CA :: 54.6360 CB :: 18.7790 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.4630 HA :: 4.1260 HB1 :: 1.4530 HB2 :: 1.4530 HB3 :: 1.4530 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.2460 Ave N Shift Values>> N :: 123.23(3.54) 1.N29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.35 L 0.14 F 0.06 Y 0.05 K 0.01 C Shift Assignments>> C :: 174.0930 CA :: 52.5440 CB :: 40.4060 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 :: 8.4540 HA :: 4.9270 HB2 :: 2.8550 HB3 :: 2.9920 HD21 :: 7.1530 HD22 :: 8.0790 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 :: 114.1930 ND2 :: 115.3590 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.09 R 0.01 C Shift Assignments>> C :: 173.1740 CA :: 45.3310 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.1950 HA2 :: 4.1650 HA3 :: 3.5660 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.8220 Ave N Shift Values>> N :: 109.67(3.87) 1.W31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 177.1760 CA :: 57.2350 CB :: 30.5780 CD1 :: 129.8360 CE3 :: 119.9690 CZ2 :: 114.8630 CZ3 :: 122.8760 CH2 :: 123.5520 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.3220 HA :: 4.7130 HB2 :: 2.9150 HB3 :: 3.4350 HD1 :: 7.8560 HE1 :: 10.4240 HE3 :: 7.2080 HZ2 :: 7.3830 HZ3 :: 7.0190 HH2 :: 6.8270 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 119.6770 NE1 :: 129.6530 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.A32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.62 A 0.33 L 0.04 C Shift Assignments>> C :: 174.9610 CA :: 48.2050 CB :: 21.5020 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.8130 HA :: 5.2800 HB1 :: 1.3330 HB2 :: 1.3330 HB3 :: 1.3330 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.1480 Ave N Shift Values>> N :: 123.23(3.54) 1.P33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 178.3180 CA :: 61.8810 CB :: 31.5400 CG :: 28.3190 CD :: 51.2030 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 :: 4.9890 HB2 :: 2.6410 HB3 :: 2.1490 HG2 :: 2.4230 HG3 :: 2.1030 HD2 :: 4.2510 HD3 :: 3.6230 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.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 67.1640 CB :: 31.7760 CG1 :: 22.6430 CG2 :: 24.8040 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 :: 9.0610 HA :: 3.5180 HB :: 2.0940 HG11 :: 1.0160 HG12 :: 1.0160 HG13 :: 1.0160 HG21 :: 1.0940 HG22 :: 1.0940 HG23 :: 1.0940 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 :: 129.1470 Ave N Shift Values>> N :: 121.14(4.54) 1.K35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.87 R 0.11 C Shift Assignments>> C :: 179.5880 CA :: 60.4540 CB :: 32.0180 CG :: 25.3400 CD :: 29.2410 CE :: 41.7970 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 :: 9.0520 HA :: 4.0070 HB2 :: 1.9390 HB3 :: 1.8780 HG2 :: 1.6290 HG3 :: 1.4710 HD2 :: 1.7670 HD3 :: 1.7670 HE2 :: 3.0680 HE3 :: 3.0680 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 :: 118.0800 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.63 I 0.13 M 0.09 K 0.07 Q 0.06 C Shift Assignments>> C :: 177.7220 CA :: 58.8540 CB :: 30.2870 CG :: 36.2570 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 :: 7.0240 HA :: 4.2700 HB2 :: 2.1450 HB3 :: 2.0020 HG2 :: 2.4360 HG3 :: 2.2900 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 :: 118.6980 Ave N Shift Values>> N :: 120.67(3.48) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 R 0.31 K 0.02 G 0.02 C Shift Assignments>> C :: 178.2790 CA :: 59.0570 CB :: 41.8600 CG :: 27.1580 CD1 :: 23.9970 CD2 :: 27.1280 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 :: 8.2000 HA :: 3.9360 HB2 :: 2.1870 HB3 :: 1.3430 HG :: 1.4770 HD11 :: 0.7940 HD12 :: 0.7940 HD13 :: 0.7940 HD21 :: 0.8350 HD22 :: 0.8350 HD23 :: 0.8350 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 :: 120.1470 Ave N Shift Values>> N :: 121.86(3.9) 1.L38 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 :: 180.4400 CA :: 58.3580 CB :: 41.2400 CG :: 26.7400 CD1 :: 25.9290 CD2 :: 22.7720 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 :: 8.7540 HA :: 4.0550 HB2 :: 1.9880 HB3 :: 1.5360 HG :: 1.9530 HD11 :: 0.9310 HD12 :: 0.9310 HD13 :: 0.9310 HD21 :: 0.8780 HD22 :: 0.8780 HD23 :: 0.8780 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 :: 116.3530 Ave N Shift Values>> N :: 121.86(3.9) 1.A39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.35 I 0.04 C Shift Assignments>> C :: 181.2580 CA :: 55.4570 CB :: 18.1970 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7760 HA :: 4.2510 HB1 :: 1.6020 HB2 :: 1.6020 HB3 :: 1.6020 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.6360 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 C Shift Assignments>> C :: 179.8060 CA :: 59.6240 CB :: 32.5500 CG :: 25.9290 CD :: 29.0790 CE :: 41.7590 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 :: 8.7340 HA :: 4.1980 HB2 :: 2.1030 HB3 :: 1.8750 HG2 :: 1.4600 HG3 :: 1.6220 HD2 :: 1.6890 HD3 :: 1.6890 HE2 :: 2.8140 HE3 :: 2.8140 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 :: 120.4980 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.97 I 0.01 C Shift Assignments>> C :: 178.7990 CA :: 59.8220 CB :: 32.9570 CG :: 34.0680 CE :: 17.1600 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 :: 8.8810 HA :: 3.9920 HB2 :: 2.4380 HB3 :: 2.2270 HG2 :: 2.6920 HG3 :: 2.4870 HE1 :: 2.1470 HE2 :: 2.1470 HE3 :: 2.1470 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 :: 119.4980 Ave N Shift Values>> N :: 120.09(3.57) 1.K42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.87 R 0.11 C Shift Assignments>> C :: 179.9010 CA :: 59.5750 CB :: 31.9650 CG :: 25.0460 CD :: 29.3390 CE :: 41.7990 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 :: 7.8130 HA :: 3.7850 HB2 :: 2.1430 HB3 :: 2.0560 HG2 :: 1.5440 HG3 :: 1.4650 HD2 :: 1.7510 HE2 :: 3.0060 HE3 :: 3.0060 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 :: 120.2730 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.57 M 0.39 I 0.01 HN Overlap>> 1.V5 1.F106 1.V5 1.F106 C Shift Assignments>> C :: 178.5500 CA :: 54.4020 CB :: 18.3790 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8890 HA :: 4.2310 HB1 :: 1.5970 HB2 :: 1.5970 HB3 :: 1.5970 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.5140 Ave N Shift Values>> N :: 123.23(3.54) 1.K44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.62 R 0.35 G 0.01 C Shift Assignments>> C :: 176.4110 CA :: 53.6500 CB :: 32.1560 CG :: 24.9710 CD :: 27.9140 CE :: 42.0790 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 :: 7.2400 HA :: 4.5770 HB2 :: 2.2960 HB3 :: 1.8660 HG2 :: 1.7060 HG3 :: 1.7060 HD2 :: 1.8110 HD3 :: 1.8100 HE2 :: 3.0340 HE3 :: 3.1050 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 :: 115.2060 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.07 HN Overlap>> 1.G155 1.G155 C Shift Assignments>> C :: 176.4530 CA :: 45.7850 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.7220 HA2 :: 3.7860 HA3 :: 4.0110 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.6180 Ave N Shift Values>> N :: 109.67(3.87) 1.H46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.57 W 0.42 HN Overlap>> 1.V84 1.K6 1.N77 1.V84 1.K6 1.N77 C Shift Assignments>> C :: 173.9240 CA :: 53.6740 CB :: 29.8870 CD2 :: 120.7600 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.0630 HA :: 4.6910 HB2 :: 2.9400 HB3 :: 2.3670 HD2 :: 6.0820 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.9010 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.05 C Shift Assignments>> C :: 173.6770 CA :: 46.6310 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3480 HA2 :: 3.8630 HA3 :: 3.5800 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.6110 Ave N Shift Values>> N :: 109.67(3.87) 1.I48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.79 G 0.17 A 0.02 C Shift Assignments>> CA :: 59.5570 CB :: 42.5550 CG1 :: 25.2290 CG2 :: 18.4910 CD1 :: 14.8790 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 :: 8.1500 HA :: 4.7520 HB :: 2.0350 HG12 :: 1.5050 HG13 :: 1.1390 HG21 :: 0.9450 HG22 :: 0.9450 HG23 :: 0.9450 HD11 :: 0.7070 HD12 :: 0.7070 HD13 :: 0.7070 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 :: 119.7290 Ave N Shift Values>> N :: 121.46(4.28) 1.S49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.95 T 0.04 C Shift Assignments>> C :: 175.2540 CA :: 56.1380 CB :: 66.2170 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.0620 HA :: 4.7190 HB2 :: 4.4450 HB3 :: 4.0100 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 :: 118.1980 Ave N Shift Values>> N :: 116.28(3.52) 1.M50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.91 A 0.08 C Shift Assignments>> C :: 177.6180 CA :: 57.6760 CB :: 31.5350 CG :: 32.7310 CE :: 18.3360 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 :: 9.1090 HA :: 4.2960 HB2 :: 2.1500 HB3 :: 1.9910 HG2 :: 2.7560 HG3 :: 2.3480 HE1 :: 2.0200 HE2 :: 2.0200 HE3 :: 2.0200 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.7130 Ave N Shift Values>> N :: 120.09(3.57) 1.E51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 E 0.32 K 0.04 C Shift Assignments>> C :: 179.8510 CA :: 60.3970 CB :: 28.8140 CG :: 36.8980 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 :: 8.5870 HA :: 4.2610 HB2 :: 2.0290 HB3 :: 1.9470 HG2 :: 2.2440 HG3 :: 2.3570 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 :: 118.1150 Ave N Shift Values>> N :: 120.67(3.48) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.48 I 0.45 K 0.02 M 0.02 HN Overlap>> 1.K9 1.K9 C Shift Assignments>> C :: 178.6160 CA :: 59.3060 CB :: 29.8880 CG :: 37.6010 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 :: 8.0030 HA :: 4.0700 HB2 :: 1.9120 HG2 :: 2.3750 HG3 :: 2.2930 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 :: 121.2310 Ave N Shift Values>> N :: 120.67(3.48) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.89 R 0.08 K 0.01 C Shift Assignments>> C :: 178.3920 CA :: 58.2010 CB :: 40.9790 CG :: 27.1490 CD1 :: 27.2440 CD2 :: 23.0940 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 :: 8.5730 HA :: 3.9630 HB2 :: 2.4410 HG :: 1.6620 HD11 :: 1.1040 HD12 :: 1.1040 HD13 :: 1.1040 HD21 :: 0.6330 HD22 :: 0.6330 HD23 :: 0.6330 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 :: 121.2680 Ave N Shift Values>> N :: 121.86(3.9) 1.K54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.91 R 0.08 C Shift Assignments>> C :: 178.3870 CA :: 60.8220 CB :: 32.3280 CG :: 25.9090 CD :: 29.6290 CE :: 41.0190 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 :: 8.8430 HA :: 4.1610 HB2 :: 1.9900 HG2 :: 1.6200 HD2 :: 1.3230 HD3 :: 1.3240 HE2 :: 2.3550 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 :: 117.4560 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.H55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.62 H 0.37 C Shift Assignments>> C :: 178.6580 CA :: 59.9120 CB :: 29.4440 CD2 :: 120.5370 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.9680 HA :: 4.4780 HB2 :: 3.4360 HB3 :: 3.2380 HD2 :: 6.9980 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 118.5590 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 178.1420 CA :: 65.4120 CB :: 38.1000 CG1 :: 29.7500 CG2 :: 16.7050 CD1 :: 14.3150 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 :: 8.5510 HA :: 3.5120 HB :: 2.0150 HG12 :: 1.1070 HG21 :: 0.7490 HG22 :: 0.7490 HG23 :: 0.7490 HD11 :: 0.7820 HD12 :: 0.7820 HD13 :: 0.7820 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.6330 Ave N Shift Values>> N :: 121.46(4.28) 1.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.H80 1.H80 C Shift Assignments>> CA :: 66.7500 CB :: 32.0060 CG1 :: 20.8210 CG2 :: 22.5220 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.2300 HA :: 3.6230 HB :: 2.2170 HG11 :: 0.8280 HG12 :: 0.8280 HG13 :: 0.8280 HG21 :: 0.5160 HG22 :: 0.5160 HG23 :: 0.5160 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.4440 Ave N Shift Values>> N :: 121.14(4.54) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.64 I 0.18 M 0.06 K 0.06 Q 0.03 C Shift Assignments>> C :: 178.3400 CA :: 58.9860 CB :: 30.1350 CG :: 36.5630 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 :: 8.7560 HA :: 4.2600 HB2 :: 2.2280 HB3 :: 2.2280 HG2 :: 2.5450 HG3 :: 2.4520 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 :: 117.8000 Ave N Shift Values>> N :: 120.67(3.48) 1.T59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.0600 CA :: 62.3010 CB :: 70.0510 CG2 :: 21.2710 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 :: 7.7320 HA :: 4.3900 HB :: 4.2300 HG21 :: 1.0620 HG22 :: 1.0620 HG23 :: 1.0620 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 107.0270 Ave N Shift Values>> N :: 115.42(4.75) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 F 0.19 L 0.17 Y 0.16 N 0.13 K 0.02 I 0.01 C Shift Assignments>> C :: 177.2540 CA :: 55.4110 CB :: 40.1780 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 :: 7.4880 HA :: 4.7230 HB2 :: 2.9490 HB3 :: 3.1320 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 121.6320 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 175.1350 CA :: 60.6360 CB :: 63.1990 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.2850 HB2 :: 4.0040 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) 1.K62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.13 M 0.11 H 0.09 Q 0.09 R 0.08 D 0.08 K 0.07 W 0.06 E 0.05 F 0.04 Y 0.04 N 0.03 A 0.02 S 0.01 HN Overlap>> 1.A20 1.A20 C Shift Assignments>> C :: 175.4970 CA :: 55.6640 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 :: 7.7730 HA :: 4.3770 HB2 :: 1.8830 HB3 :: 1.8830 HG2 :: 1.3480 HG3 :: 1.3480 HD2 :: 1.6060 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 :: 119.6190 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.66 R 0.3 G 0.01 C Shift Assignments>> C :: 176.9670 CA :: 56.4030 CB :: 29.7820 CG :: 24.7840 CD :: 29.1980 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 :: 8.1360 HA :: 4.2640 HB2 :: 1.8140 HB3 :: 1.8140 HG2 :: 1.4300 HG3 :: 1.4300 HD2 :: 1.6800 HE2 :: 3.0350 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 :: 118.1610 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.72 K 0.23 G 0.03 HN Overlap>> 1.M136 1.M136 C Shift Assignments>> C :: 176.0490 CA :: 57.4340 CB :: 30.6750 CG :: 27.3700 CD :: 42.7190 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 :: 7.7590 HA :: 3.7360 HD2 :: 2.8540 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 :: 116.8240 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.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.43 F 0.32 Y 0.24 C Shift Assignments>> C :: 173.9970 CA :: 54.6920 CB :: 43.8720 CD1 :: 131.8400 CE1 :: 131.3810 CZ :: 131.0810 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 :: 7.8470 HA :: 5.3790 HB2 :: 2.7730 HB3 :: 2.6110 HD1 :: 6.8680 HE1 :: 6.9620 HZ :: 7.0430 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 :: 115.1240 Ave N Shift Values>> N :: 120.45(4.18) 1.A66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 A 0.29 K 0.06 C Shift Assignments>> C :: 175.6210 CA :: 51.6180 CB :: 23.0300 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.7330 HA :: 4.6330 HB1 :: 1.3440 HB2 :: 1.3440 HB3 :: 1.3440 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.0310 Ave N Shift Values>> N :: 123.23(3.54) 1.F67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.52 Y 0.36 G 0.11 C Shift Assignments>> C :: 177.7510 CA :: 57.0010 CB :: 43.2890 CD1 :: 132.7170 CE1 :: 131.1050 CZ :: 128.6080 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 :: 8.8280 HA :: 5.9450 HB2 :: 3.3500 HB3 :: 2.7620 HD1 :: 7.5980 HE1 :: 7.4170 HZ :: 6.9490 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 :: 117.6480 Ave N Shift Values>> N :: 120.45(4.18) 1.S68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.2580 CA :: 57.5630 CB :: 63.6810 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.6170 HA :: 4.2780 HB2 :: 3.7770 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 :: 115.0010 Ave N Shift Values>> N :: 116.28(3.52) 1.E69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.49 I 0.23 K 0.16 Q 0.09 C Shift Assignments>> C :: 176.7410 CA :: 58.8090 CB :: 28.7070 CG :: 36.0230 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 :: 8.7240 HA :: 3.7930 HB2 :: 1.9390 HB3 :: 1.9390 HG2 :: 2.2420 HG3 :: 2.2420 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 :: 120.2560 Ave N Shift Values>> N :: 120.67(3.48) 1.N70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.69 D 0.06 Y 0.06 F 0.05 E 0.04 M 0.04 L 0.01 C Shift Assignments>> C :: 175.1430 CA :: 52.7120 CB :: 37.4810 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 :: 8.2140 HA :: 4.4290 HB2 :: 3.0730 HB3 :: 2.8980 HD21 :: 7.7280 HD22 :: 6.9420 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 :: 114.9830 ND2 :: 113.2930 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.55 Y 0.44 C Shift Assignments>> C :: 174.2130 CA :: 60.9420 CB :: 35.5930 CD1 :: 131.3760 CE1 :: 131.3810 CZ :: 129.6150 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 :: 7.8660 HA :: 3.5240 HB2 :: 3.1310 HB3 :: 2.7940 HD1 :: 6.1730 HE1 :: 7.1970 HZ :: 7.2750 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 :: 110.6290 Ave N Shift Values>> N :: 120.45(4.18) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.66 M 0.14 I 0.08 K 0.05 Q 0.04 C Shift Assignments>> C :: 177.8880 CA :: 58.1720 CB :: 30.5830 CG :: 36.4570 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 :: 7.5710 HA :: 4.2790 HB2 :: 2.0820 HB3 :: 1.9860 HG2 :: 2.3730 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 :: 115.6670 Ave N Shift Values>> N :: 120.67(3.48) 1.K73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.52 K 0.43 G 0.02 C Shift Assignments>> C :: 173.6990 CA :: 54.4840 CB :: 37.5660 CG :: 25.3110 CD :: 29.2420 CE :: 41.7180 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 :: 8.2060 HA :: 5.6550 HB2 :: 2.0060 HB3 :: 1.3470 HG2 :: 1.1650 HD2 :: 1.3860 HD3 :: 1.1970 HE2 :: 2.7420 HE3 :: 2.5030 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 :: 118.4510 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.95 G 0.03 A 0.01 C Shift Assignments>> C :: 171.6570 CA :: 58.5090 CB :: 41.8780 CG1 :: 27.8690 CG2 :: 15.6300 CD1 :: 14.4450 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 :: 9.5970 HA :: 5.8680 HB :: 1.6840 HG12 :: 1.2800 HG21 :: 0.9030 HG22 :: 0.9030 HG23 :: 0.9030 HD11 :: 0.2350 HD12 :: 0.2350 HD13 :: 0.2350 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 :: 120.3320 Ave N Shift Values>> N :: 121.46(4.28) 1.R75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 A 0.17 R 0.08 C Shift Assignments>> C :: 174.3960 CA :: 53.8250 CB :: 34.6950 CG :: 23.8450 CD :: 43.2800 CZ :: 158.8848 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 :: 8.7620 HA :: 4.9290 HD2 :: 2.6100 HE :: 6.2040 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 :: 121.6490 NE :: 84.6130 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.A76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.96 M 0.02 C Shift Assignments>> C :: 176.7350 CA :: 50.4620 CB :: 19.6790 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.8650 HA :: 4.8510 HB1 :: 1.1320 HB2 :: 1.1320 HB3 :: 1.1320 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.7800 Ave N Shift Values>> N :: 123.23(3.54) 1.N77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 D 0.24 L 0.07 F 0.07 Y 0.06 HN Overlap>> 1.H46 1.H46 C Shift Assignments>> C :: 175.2780 CA :: 52.7950 CB :: 39.2950 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 :: 8.1580 HA :: 4.4550 HB2 :: 2.6700 HB3 :: 2.2930 HD21 :: 6.6400 HD22 :: 7.4230 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 :: 120.9240 ND2 :: 112.8350 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.91 E 0.08 C Shift Assignments>> C :: 175.9700 CA :: 55.8320 CB :: 29.3000 CG :: 33.3540 CD :: 179.9660 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 :: 8.4520 HA :: 4.1840 HB2 :: 2.0220 HB3 :: 1.8280 HG2 :: 2.2340 HG3 :: 2.2340 HE21 :: 7.5590 HE22 :: 6.8480 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.2340 NE2 :: 112.9530 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.G79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.75 L 0.16 R 0.04 F 0.01 D 0.01 C Shift Assignments>> C :: 173.6760 CA :: 44.9310 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4000 HA2 :: 3.8560 HA3 :: 3.8540 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.4030 Ave N Shift Values>> N :: 109.67(3.87) 1.H80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.51 W 0.48 HN Overlap>> 1.V57 1.V57 C Shift Assignments>> C :: 175.2920 CA :: 56.1750 CB :: 30.5270 CD2 :: 120.0060 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 8.2230 HA :: 4.6230 HB2 :: 3.1060 HB3 :: 3.0080 HD2 :: 7.0070 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.3740 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.D112 1.D112 C Shift Assignments>> C :: 174.3570 CA :: 58.0230 CB :: 63.7050 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.3170 HA :: 4.4700 HB2 :: 3.8330 HB3 :: 3.8280 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 :: 116.9830 Ave N Shift Values>> N :: 116.28(3.52) 1.V82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 176.0360 CA :: 62.4480 CB :: 32.4430 CG1 :: 20.8940 CG2 :: 20.8010 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.2530 HA :: 4.0910 HB :: 2.0740 HG11 :: 0.8820 HG12 :: 0.8820 HG13 :: 0.8820 HG21 :: 0.8820 HG22 :: 0.8820 HG23 :: 0.8820 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 :: 121.6470 Ave N Shift Values>> N :: 121.14(4.54) 1.E83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 K 0.12 M 0.11 Q 0.11 I 0.04 C Shift Assignments>> C :: 173.9470 CA :: 56.7950 CB :: 30.0140 CG :: 36.1040 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 :: 8.4940 HA :: 4.2220 HB2 :: 1.9760 HB3 :: 1.9180 HG2 :: 2.2290 HG3 :: 2.1690 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 :: 124.0530 Ave N Shift Values>> N :: 120.67(3.48) 1.V84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.K6 1.H46 1.K6 1.H46 C Shift Assignments>> C :: 175.7030 CA :: 62.3600 CB :: 32.7790 CG1 :: 21.0230 CG2 :: 20.6580 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.0830 HA :: 4.0390 HB :: 2.0000 HG11 :: 0.8510 HG12 :: 0.8510 HG13 :: 0.8510 HG21 :: 0.8790 HG22 :: 0.8790 HG23 :: 0.8790 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 :: 120.7990 Ave N Shift Values>> N :: 121.14(4.54) 1.D85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.22 N 0.13 F 0.09 K 0.09 Y 0.07 R 0.01 C Shift Assignments>> C :: 176.1820 CA :: 54.1066 CB :: 41.0240 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 :: 8.3540 HA :: 4.5290 HB2 :: 2.6720 HB3 :: 2.5630 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 :: 123.8860 Ave N Shift Values>> N :: 120.65(3.86) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.89 A 0.05 R 0.03 G 0.01 C Shift Assignments>> C :: 177.7710 CA :: 55.1850 CB :: 42.0380 CG :: 26.4200 CD1 :: 25.3200 CD2 :: 22.8490 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 :: 8.2650 HA :: 4.1770 HB2 :: 1.3520 HB3 :: 1.2070 HG :: 1.4870 HD11 :: 0.7980 HD12 :: 0.7980 HD13 :: 0.7980 HD21 :: 0.7530 HD22 :: 0.7530 HD23 :: 0.7530 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 :: 122.9850 Ave N Shift Values>> N :: 121.86(3.9) 1.G87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.09 R 0.01 HN Overlap>> 1.G150 1.G150 C Shift Assignments>> C :: 172.9990 CA :: 45.3430 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.2830 HA2 :: 3.8840 HA3 :: 3.7770 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.5860 Ave N Shift Values>> N :: 109.67(3.87) 1.Y88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.99 C Shift Assignments>> C :: 173.9640 CA :: 55.4090 CB :: 39.8730 CD1 :: 133.4600 CD2 :: 133.4450 CE1 :: 117.5250 CE2 :: 117.4760 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 7.2640 HA :: 4.9870 HB2 :: 2.7120 HB3 :: 2.3950 HD1 :: 6.5490 HD2 :: 6.4960 HE1 :: 6.3600 HE2 :: 6.3090 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 :: 115.7850 Ave N Shift Values>> N :: 120.52(4.2) 1.E89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.68 E 0.27 Q 0.03 C Shift Assignments>> C :: 175.1080 CA :: 54.6050 CB :: 33.4080 CG :: 35.9000 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 :: 8.0800 HA :: 4.8260 HB2 :: 2.0760 HB3 :: 1.9710 HG2 :: 2.2960 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 :: 117.8850 Ave N Shift Values>> N :: 120.67(3.48) 1.K90 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 :: 176.5720 CA :: 57.6480 CB :: 32.9020 CG :: 25.0790 CD :: 29.2790 CE :: 42.1090 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 :: 9.1430 HA :: 4.5020 HB2 :: 1.7460 HB3 :: 1.8280 HG2 :: 1.1870 HG3 :: 1.3790 HD2 :: 1.5850 HE2 :: 2.9500 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 :: 127.4550 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.Q91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.85 Q 0.12 E 0.02 C Shift Assignments>> C :: 174.5560 CA :: 54.4280 CB :: 33.7420 CG :: 33.7590 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 :: 8.4030 HA :: 4.7660 HB2 :: 2.3970 HG2 :: 2.4690 HE21 :: 6.8380 HE22 :: 7.4480 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 :: 125.3800 NE2 :: 111.8270 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.0680 CA :: 60.3750 CB :: 32.3360 CG1 :: 21.7150 CG2 :: 20.5810 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.5930 HA :: 4.1950 HB :: 1.9730 HG11 :: 1.0630 HG12 :: 1.0630 HG13 :: 1.0630 HG21 :: 0.9580 HG22 :: 0.9580 HG23 :: 0.9580 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 :: 124.8030 Ave N Shift Values>> N :: 121.14(4.54) 1.P93 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> HD2 :: 3.4130 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.P94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 173.5570 CA :: 61.6540 CB :: 31.3890 CG :: 26.8430 CD :: 49.4660 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 :: 4.2870 HB2 :: 1.7080 HB3 :: 2.2370 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.A95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.53 M 0.43 I 0.02 C Shift Assignments>> C :: 178.7750 CA :: 54.7810 CB :: 18.5140 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8510 HA :: 3.7940 HB1 :: 1.3760 HB2 :: 1.3760 HB3 :: 1.3760 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 116.1310 Ave N Shift Values>> N :: 123.23(3.54) 1.V96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.1470 CA :: 60.0860 CB :: 34.7250 CG1 :: 21.1570 CG2 :: 21.6890 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 :: 7.3980 HA :: 4.5800 HB :: 1.6080 HG11 :: 0.7670 HG12 :: 0.7670 HG13 :: 0.7670 HG21 :: 0.4460 HG22 :: 0.4460 HG23 :: 0.4460 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 :: 115.6170 Ave N Shift Values>> N :: 121.14(4.54) 1.L97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 G 0.3 A 0.09 K 0.01 C Shift Assignments>> CA :: 51.8560 CB :: 43.3500 CD1 :: 26.7900 CD2 :: 23.4140 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 :: 7.6090 HA :: 4.3160 HB2 :: 1.7660 HD11 :: 0.0780 HD12 :: 0.0780 HD13 :: 0.0780 HD21 :: 0.1750 HD22 :: 0.1750 HD23 :: 0.1750 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 :: 123.2460 Ave N Shift Values>> N :: 121.86(3.9) 1.F98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.11 R 0.1 E 0.1 Q 0.09 H 0.09 W 0.09 F 0.07 M 0.07 Y 0.07 L 0.05 S 0.04 D 0.02 I 0.01 C Shift Assignments>> C :: 181.9490 CA :: 57.0360 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 :: 8.8890 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 :: 115.0630 Ave N Shift Values>> N :: 120.45(4.18) 1.H99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.38 F 0.34 H 0.24 Y 0.02 C Shift Assignments>> CE1 :: 138.7970 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> HE1 :: 7.7310 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 1.G100 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.4700 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.7390 Ave N Shift Values>> N :: 109.67(3.87) 1.T101 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.79 M 0.16 V 0.04 C Shift Assignments>> C :: 171.2210 CA :: 60.1880 CG2 :: 17.5930(S) 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 :: 9.0630 HG21 :: 1.0370 HG22 :: 1.0370 HG23 :: 1.0370 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 :: 119.6400 Ave N Shift Values>> N :: 115.42(4.75) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.93 L 0.05 HN Overlap>> 1.L13 1.L24 1.V165 1.L13 1.L24 1.V165 C Shift Assignments>> C :: 178.8160 CA :: 50.1520 CB :: 21.2030 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.5800 HA :: 5.0090 HB1 :: 1.4080 HB2 :: 1.4080 HB3 :: 1.4080 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.0460 Ave N Shift Values>> N :: 123.23(3.54) 1.E103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.5 I 0.35 K 0.08 Q 0.03 M 0.02 C Shift Assignments>> C :: 178.7370 CA :: 60.1790 CB :: 29.6130 CG :: 36.3050 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 :: 9.3140 HA :: 3.7820 HB2 :: 2.0850 HB3 :: 2.0790 HG2 :: 2.1770 HG3 :: 2.2050 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 :: 124.2810 Ave N Shift Values>> N :: 120.67(3.48) 1.K104 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 HN Overlap>> 1.I114 1.I114 C Shift Assignments>> CA :: 57.9620 CB :: 30.9910 CG :: 23.6520 CD :: 29.5290 CE :: 41.8890 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 :: 8.4790 HA :: 4.3400 HB2 :: 1.9990 HB3 :: 1.9990 HG2 :: 1.3180 HG3 :: 1.3200 HD2 :: 1.8090 HD3 :: 1.7550 HE2 :: 3.0730 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 :: 116.6080 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.N105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.29 N 0.24 D 0.13 L 0.07 M 0.05 H 0.04 R 0.03 Q 0.03 K 0.02 W 0.02 F 0.01 Y 0.01 E 0.01 C Shift Assignments>> C :: 175.4170 CA :: 53.1090 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 :: 7.9700 HA :: 4.4590 HB2 :: 2.8820 HB3 :: 3.1170 HD21 :: 8.1810 HD22 :: 7.2380 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 :: 116.5710 ND2 :: 114.4350 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.52 Y 0.47 HN Overlap>> 1.A43 1.A43 C Shift Assignments>> C :: 175.0490 CA :: 62.7220 CB :: 40.1040 CD1 :: 131.5300 CE1 :: 131.5980 CZ :: 130.8400 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 :: 7.8970 HA :: 3.7860 HB2 :: 3.1240 HB3 :: 3.2700 HD1 :: 7.1610 HE1 :: 7.2950 HZ :: 7.3040 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 :: 121.6100 Ave N Shift Values>> N :: 120.45(4.18) 1.D107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.31 Y 0.29 D 0.12 L 0.12 I 0.07 K 0.03 N 0.02 C Shift Assignments>> C :: 178.8660 CA :: 57.3430 CB :: 40.1550 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 :: 8.6230 HA :: 4.1060 HB2 :: 2.5730 HB3 :: 2.5720 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 :: 116.3570 Ave N Shift Values>> N :: 120.65(3.86) 1.L108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.86 R 0.11 G 0.01 C Shift Assignments>> C :: 179.0380 CA :: 57.4260 CB :: 42.1370 CG :: 27.2500 CD1 :: 23.8550 CD2 :: 25.3510 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 :: 7.4810 HA :: 4.0730 HB2 :: 1.7550 HB3 :: 1.8480 HG :: 1.8300 HD11 :: 1.0360 HD12 :: 1.0360 HD13 :: 1.0360 HD21 :: 1.1610 HD22 :: 1.1610 HD23 :: 1.1610 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 :: 119.7580 Ave N Shift Values>> N :: 121.86(3.9) 1.I109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.6810 CA :: 63.7280 CB :: 37.7190 CG1 :: 29.3890 CG2 :: 18.9030 CD1 :: 14.8460 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 :: 7.7580 HA :: 3.6370 HB :: 1.3650 HG12 :: 0.6770 HG13 :: 0.8000 HG21 :: 0.4290 HG22 :: 0.4290 HG23 :: 0.4290 HD11 :: 0.1540 HD12 :: 0.1540 HD13 :: 0.1540 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 :: 121.3250 Ave N Shift Values>> N :: 121.46(4.28) 1.L110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.95 A 0.03 C Shift Assignments>> CA :: 56.5340 CB :: 40.1650 CG :: 27.3950 CD1 :: 24.5450 CD2 :: 22.6550 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 :: 7.8280 HA :: 3.7870 HB2 :: 1.3240 HB3 :: 1.4550 HG :: 1.3260 HD11 :: 0.4680 HD12 :: 0.4680 HD13 :: 0.4680 HD21 :: 0.4650 HD22 :: 0.4650 HD23 :: 0.4650 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 :: 118.0990 Ave N Shift Values>> N :: 121.86(3.9) 1.K111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.91 R 0.08 C Shift Assignments>> C :: 177.6300 CA :: 58.2810 CB :: 33.3360 CG :: 24.3980 CD :: 29.0590 CE :: 41.5640 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 :: 7.1130 HA :: 4.2120 HB2 :: 1.8040 HB3 :: 1.8780 HG2 :: 1.4900 HG3 :: 1.4900 HD2 :: 1.7020 HD3 :: 1.6610 HE2 :: 2.9990 HE3 :: 2.9990 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 :: 115.2530 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 R 0.29 D 0.12 K 0.1 F 0.07 Y 0.04 G 0.03 HN Overlap>> 1.S81 1.S81 C Shift Assignments>> C :: 177.3060 CA :: 55.5530 CB :: 43.0710 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 :: 8.3050 HA :: 4.8840 HB2 :: 2.8230 HB3 :: 2.8230 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 :: 117.0320 Ave N Shift Values>> N :: 120.65(3.86) 1.G113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.37 L 0.29 R 0.22 F 0.04 D 0.03 Y 0.02 C Shift Assignments>> CA :: 44.2080 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.8990 HA2 :: 3.4240 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.6890 Ave N Shift Values>> N :: 109.67(3.87) 1.I114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.K104 1.K104 C Shift Assignments>> C :: 176.7190 CA :: 61.2490 CB :: 37.3200 CG1 :: 27.5000 CG2 :: 17.4590 CD1 :: 13.5590 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 :: 8.4420 HA :: 4.1100 HG12 :: 1.1740 HG13 :: 1.4880 HG21 :: 0.8860 HG22 :: 0.8860 HG23 :: 0.8860 HD11 :: 0.3390 HD12 :: 0.3390 HD13 :: 0.3390 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 :: 116.6080 Ave N Shift Values>> N :: 121.46(4.28) 1.K115 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 7.9650 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 :: 127.5900 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K116 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent HN Overlap>> 1.V122 1.V122 H Shift Assignments>> H :: 9.1090 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 :: 119.7730 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.52 I 0.38 A 0.08 C Shift Assignments>> CE :: 15.4490 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>> HA :: 4.1710 HB2 :: 2.2940 HB3 :: 2.4150 HG2 :: 1.7760 HG3 :: 1.9120 HE1 :: 1.4330 HE2 :: 1.4330 HE3 :: 1.4330 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.S118 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.4870 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 :: 118.2810 Ave N Shift Values>> N :: 116.28(3.52) 1.R119 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H120 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H121 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 L 0.07 HN Overlap>> 1.K116 1.K116 C Shift Assignments>> CG1 :: 21.4040 CG2 :: 22.0260 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 :: 9.1020 HG11 :: 0.6810 HG12 :: 0.6810 HG13 :: 0.6810 HG21 :: 0.5750 HG22 :: 0.5750 HG23 :: 0.5750 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.7730 Ave N Shift Values>> N :: 121.14(4.54) 1.H123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.34 H 0.32 F 0.29 Y 0.03 C Shift Assignments>> CE1 :: 137.9800 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> HA :: 4.8660 HE1 :: 7.9560 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) 1.L124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.41 R 0.3 K 0.27 C Shift Assignments>> CA :: 53.1800 CD1 :: 26.2610 CD2 :: 27.2770 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 :: 8.8260 HD11 :: 0.8380 HD12 :: 0.8380 HD13 :: 0.8380 HD21 :: 0.7680 HD22 :: 0.7680 HD23 :: 0.7680 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) 1.S125 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 174.5930 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.Q126 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.22 K 0.22 Q 0.16 R 0.11 H 0.1 W 0.07 E 0.05 V 0.02 C Shift Assignments>> CA :: 56.4830 CG :: 32.8500 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.6130 HB2 :: 2.4190 HG2 :: 2.6980 HE21 :: 7.1610 HE22 :: 7.9370 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 122.9560 NE2 :: 112.7840 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D127 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.6080 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) 1.I128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 HN Overlap>> 1.L26 1.L26 C Shift Assignments>> C :: 176.3920 CA :: 65.3050 CB :: 37.8880 CG1 :: 29.0630 CG2 :: 16.3900 CD1 :: 13.5120 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 :: 8.4350 HA :: 3.0190 HB :: 0.8900 HG12 :: 0.3930 HG13 :: 0.5930 HG21 :: 0.6120 HG22 :: 0.6120 HG23 :: 0.6120 HD11 :: 0.5320 HD12 :: 0.5320 HD13 :: 0.5320 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.1330 Ave N Shift Values>> N :: 121.46(4.28) 1.T129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 66.3040 CB :: 67.8240 CG2 :: 21.8540 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 :: 7.8840 HA :: 3.7490 HB :: 4.2140 HG21 :: 1.1990 HG22 :: 1.1990 HG23 :: 1.1990 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 :: 116.9970 Ave N Shift Values>> N :: 115.42(4.75) 1.T130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.39 T 0.23 I 0.16 S 0.13 P 0.07 C Shift Assignments>> C :: 175.6790 CA :: 66.7460 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 :: 7.9200 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 :: 119.6590 Ave N Shift Values>> N :: 115.42(4.75) 1.A131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.61 M 0.34 I 0.02 L 0.01 V 0.01 C Shift Assignments>> C :: 178.8690 CA :: 54.8960 CB :: 19.0950 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.0590 HA :: 3.8680 HB1 :: 1.4500 HB2 :: 1.4500 HB3 :: 1.4500 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.2000 Ave N Shift Values>> N :: 123.23(3.54) 1.R132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.67 K 0.2 G 0.12 HN Overlap>> 1.A28 1.A28 C Shift Assignments>> C :: 177.4520 CA :: 60.3670 CB :: 29.6390 CG :: 28.5290 CD :: 42.9390 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 :: 8.4540 HA :: 3.5020 HB2 :: 1.7550 HG2 :: 1.4600 HD2 :: 3.1720 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 :: 119.2080 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.K133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.84 R 0.15 C Shift Assignments>> C :: 179.6330 CA :: 59.4550 CB :: 32.0480 CG :: 25.4690 CD :: 29.1390 CE :: 41.7290 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 :: 7.7610 HA :: 3.9710 HB2 :: 1.8690 HB3 :: 2.0110 HG2 :: 1.6140 HG3 :: 1.4500 HD2 :: 1.7330 HD3 :: 1.6370 HE2 :: 2.9760 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 :: 117.4490 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V134 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 T 0.4 C Shift Assignments>> C :: 179.1650 CA :: 65.9600 CG1 :: 22.4492 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 :: 7.6900 HG11 :: 0.9676 HG12 :: 0.9676 HG13 :: 0.9676 HG21 :: 0.3866 HG22 :: 0.3866 HG23 :: 0.3866 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 :: 118.6060 Ave N Shift Values>> N :: 121.14(4.54) 1.G135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 P 0.05 A 0.04 L 0.04 N 0.01 C Shift Assignments>> CA :: 47.5990 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.0200 HA2 :: 3.7290 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.8750 Ave N Shift Values>> N :: 109.67(3.87) 1.M136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.95 A 0.04 HN Overlap>> 1.R64 1.R64 C Shift Assignments>> C :: 177.5550 CA :: 57.2340 CB :: 33.0210 CG :: 31.9790 CE :: 16.6190 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 :: 7.7770 HA :: 4.6260 HB2 :: 2.1880 HG2 :: 2.7180 HE1 :: 2.1460 HE2 :: 2.1460 HE3 :: 2.1460 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 :: 116.7180 Ave N Shift Values>> N :: 120.09(3.57) 1.R137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 R 0.42 L 0.1 C Shift Assignments>> C :: 177.3780 CA :: 58.2250 CB :: 29.0490 CG :: 27.0040 CD :: 41.6590 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 :: 7.5160 HA :: 4.0700 HB2 :: 1.6490 HG2 :: 1.6770 HG3 :: 1.5150 HD2 :: 2.9560 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 :: 118.0460 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.H138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.22 K 0.2 R 0.14 H 0.13 W 0.09 Q 0.09 E 0.07 V 0.01 C Shift Assignments>> CA :: 55.8240 CB :: 32.2930 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.8170 HA :: 4.7410 HB2 :: 2.9990 HB3 :: 3.0290 HD2 :: 7.0860 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 115.2820 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G139 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 :: 171.6550 CA :: 45.4560 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.6760 HA2 :: 4.4280 HA3 :: 3.7840 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.9140 Ave N Shift Values>> N :: 109.67(3.87) 1.K140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.87 R 0.11 C Shift Assignments>> C :: 175.1820 CA :: 54.0860 CB :: 32.1240 CG :: 24.9030 CD :: 29.3290 CE :: 41.7790 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 :: 8.5090 HA :: 4.5960 HB2 :: 1.8150 HG2 :: 1.5620 HG3 :: 1.3960 HD2 :: 1.7000 HE2 :: 2.9820 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 :: 126.1650 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P141 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.V142 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 61.1000 CB :: 35.1310 CG1 :: 21.3080 CG2 :: 20.9760 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 8.7590 HB :: 1.7770 HG11 :: 0.7690 HG12 :: 0.7690 HG13 :: 0.7690 HG21 :: 0.6960 HG22 :: 0.6960 HG23 :: 0.6960 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.8920 Ave N Shift Values>> N :: 121.14(4.54) 1.V143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.9800 CA :: 61.8590 CB :: 32.6410 CG1 :: 21.1270 CG2 :: 22.4360 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 :: 9.3110 HA :: 4.0560 HB :: 2.0010 HG11 :: 0.7790 HG12 :: 0.7790 HG13 :: 0.7790 HG21 :: 0.8370 HG22 :: 0.8370 HG23 :: 0.8370 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 :: 120.0180 Ave N Shift Values>> N :: 121.14(4.54) 1.L144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.72 R 0.2 G 0.04 A 0.01 C Shift Assignments>> C :: 176.2440 CA :: 53.3130 CB :: 42.5980 CG :: 27.2290 CD1 :: 27.0340 CD2 :: 24.2850 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 :: 9.1460 HA :: 4.8190 HG :: 1.8310 HD11 :: 0.9000 HD12 :: 0.9000 HD13 :: 0.9000 HD21 :: 0.8670 HD22 :: 0.8670 HD23 :: 0.8670 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 128.9380 Ave N Shift Values>> N :: 121.86(3.9) 1.S145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.2360 CA :: 58.0800 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 :: 9.0850 HA :: 4.5020 HB2 :: 3.9190 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 :: 119.3810 Ave N Shift Values>> N :: 116.28(3.52) 1.V146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.S161 1.S161 C Shift Assignments>> C :: 175.7530 CA :: 60.8060 CB :: 30.7080 CG1 :: 21.5690 CG2 :: 20.8690 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 :: 9.1790 HA :: 4.4290 HG11 :: 0.5950 HG12 :: 0.5950 HG13 :: 0.5950 HG21 :: 0.6720 HG22 :: 0.6720 HG23 :: 0.6720 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 :: 124.4940 Ave N Shift Values>> N :: 121.14(4.54) 1.D147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.67 D 0.17 F 0.05 Y 0.04 L 0.04 C Shift Assignments>> C :: 173.9530 CA :: 52.0950 CB :: 38.8170 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 :: 8.9700 HA :: 4.8120 HB2 :: 3.1840 HB3 :: 2.6410 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 :: 125.7120 Ave N Shift Values>> N :: 120.65(3.86) 1.A148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.53 M 0.44 I 0.01 C Shift Assignments>> C :: 178.3190 CA :: 54.0150 CB :: 17.7300 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.9830 HA :: 3.7290 HB1 :: 0.6670 HB2 :: 0.6670 HB3 :: 0.6670 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 132.1690 Ave N Shift Values>> N :: 123.23(3.54) 1.K149 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.18 W 0.14 V 0.14 R 0.13 M 0.12 H 0.1 E 0.09 Q 0.06 C Shift Assignments>> C :: 177.9850 CA :: 59.0240 CB :: 32.2570 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 :: 8.0530 HA :: 3.9160 HB2 :: 1.7890 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 :: 119.2260 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G150 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.9 L 0.04 A 0.01 P 0.01 HN Overlap>> 1.G87 1.G87 C Shift Assignments>> C :: 177.7430 CA :: 47.2540 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3110 HA2 :: 3.9160 HA3 :: 3.9160 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.5690 Ave N Shift Values>> N :: 109.67(3.87) 1.M151 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.79 I 0.14 V 0.05 C Shift Assignments>> C :: 178.3200 CA :: 59.8200 CB :: 31.9530 CE :: 16.8500 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 :: 7.6900 HA :: 3.3210 HB2 :: 1.8380 HG2 :: 1.7960 HG3 :: 1.8580 HE1 :: 0.9330 HE2 :: 0.9330 HE3 :: 0.9330 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 :: 121.2180 Ave N Shift Values>> N :: 120.09(3.57) 1.A152 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.65 A 0.29 I 0.04 C Shift Assignments>> C :: 182.5280 CA :: 55.2000 CB :: 17.4630 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.1930 HA :: 4.5830 HB1 :: 1.5100 HB2 :: 1.5100 HB3 :: 1.5100 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.5090 Ave N Shift Values>> N :: 123.23(3.54) 1.D153 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 Y 0.27 D 0.17 L 0.12 N 0.06 I 0.05 K 0.01 C Shift Assignments>> C :: 177.5500 CA :: 56.6740 CB :: 39.8660 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 :: 8.9280 HA :: 4.4570 HB2 :: 2.8110 HB3 :: 2.7270 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 :: 120.8460 Ave N Shift Values>> N :: 120.65(3.86) 1.G154 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.14 R 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 174.3850 CA :: 45.0220 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.7860 HA2 :: 4.4510 HA3 :: 3.7660 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.8020 Ave N Shift Values>> N :: 109.67(3.87) 1.G155 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.09 R 0.01 HN Overlap>> 1.G45 1.G45 C Shift Assignments>> C :: 174.4470 CA :: 45.3770 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.7760 HA2 :: 3.7550 HA3 :: 4.1640 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.6790 Ave N Shift Values>> N :: 109.67(3.87) 1.F156 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.72 F 0.27 C Shift Assignments>> C :: 174.7130 CA :: 58.5820 CB :: 38.9960 CD1 :: 132.2530 CE1 :: 133.1900 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 :: 8.0940 HA :: 4.3120 HB2 :: 2.6290 HB3 :: 2.4350 HD1 :: 7.5380 HE1 :: 7.4170 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 :: 119.6240 Ave N Shift Values>> N :: 120.45(4.18) 1.D157 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.35 R 0.25 D 0.18 K 0.06 G 0.05 F 0.04 Y 0.02 N 0.01 HN Overlap>> 1.D27 1.D27 C Shift Assignments>> C :: 173.1440 CA :: 53.9710 CB :: 43.1690 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 :: 8.4360 HA :: 4.7960 HB2 :: 2.5740 HB3 :: 2.1160 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 :: 121.1170 Ave N Shift Values>> N :: 120.65(3.86) 1.F158 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.52 F 0.41 G 0.06 C Shift Assignments>> C :: 174.3850 CA :: 56.9770 CB :: 42.8710 CD1 :: 132.0560 CE1 :: 132.3890 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 :: 8.9040 HA :: 4.9390 HB2 :: 3.1560 HB3 :: 3.1560 HD1 :: 7.0970 HE1 :: 7.5390 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 :: 120.3570 Ave N Shift Values>> N :: 120.45(4.18) 1.Y159 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.98 G 0.01 C Shift Assignments>> C :: 173.0180 CA :: 55.1160 CB :: 41.7000 CD1 :: 133.1300 CE1 :: 117.6420 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 :: 8.9550 HA :: 5.0780 HB2 :: 3.0400 HB3 :: 2.9370 HD1 :: 6.6640 HE1 :: 6.7630 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 :: 116.0450 Ave N Shift Values>> N :: 120.52(4.2) 1.L160 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.72 G 0.13 L 0.12 R 0.01 C Shift Assignments>> C :: 172.4740 CA :: 52.5810 CB :: 43.4080 CG :: 25.8590 CD1 :: 25.7220 CD2 :: 20.2180 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 :: 8.7180 HA :: 4.2580 HB2 :: 1.2390 HG :: 1.1100 HD11 :: 0.4710 HD12 :: 0.4710 HD13 :: 0.4710 HD21 :: -0.4290(S) HD22 :: -0.4290(S) HD23 :: -0.4290(S) 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 :: 123.4670 Ave N Shift Values>> N :: 121.86(3.9) 1.S161 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.11 K 0.1 Q 0.1 H 0.1 E 0.08 M 0.08 W 0.08 F 0.06 L 0.06 Y 0.06 S 0.03 D 0.03 HN Overlap>> 1.V146 1.V146 C Shift Assignments>> C :: 175.5210 CA :: 56.7630 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.2020 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 :: 124.4040 Ave N Shift Values>> N :: 116.28(3.52) 1.N162 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 Y 0.17 F 0.13 E 0.12 D 0.07 M 0.05 L 0.02 I 0.02 C Shift Assignments>> C :: 175.3180 CA :: 54.8650 CB :: 37.6110 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 :: 8.5780 HA :: 4.4710 HB2 :: 2.8720 HB3 :: 2.8710 HD21 :: 7.7530 HD22 :: 7.1130 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 :: 120.1710 ND2 :: 112.8560 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.N163 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.74 D 0.1 Y 0.05 F 0.04 L 0.02 M 0.01 E 0.01 C Shift Assignments>> C :: 175.8040 CA :: 52.1500 CB :: 38.0280 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 :: 8.0780 HA :: 4.8650 HB2 :: 2.9780 HB3 :: 2.9040 HD21 :: 7.6740 HD22 :: 6.9760 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 :: 115.1740 ND2 :: 112.6230 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G164 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.91 L 0.06 C Shift Assignments>> C :: 173.4640 CA :: 46.0950 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.0520 HA2 :: 4.1200 HA3 :: 3.5380 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.0930 Ave N Shift Values>> N :: 109.67(3.87) 1.V165 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.A102 1.A102 C Shift Assignments>> C :: 174.5730 CA :: 62.8330 CB :: 33.0120 CG1 :: 22.4750 CG2 :: 23.1960 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 :: 7.5880 HA :: 4.2220 HB :: 1.9760 HG11 :: 0.9900 HG12 :: 0.9900 HG13 :: 0.9900 HG21 :: 1.1350 HG22 :: 1.1350 HG23 :: 1.1350 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 :: 121.9360 Ave N Shift Values>> N :: 121.14(4.54) 1.W166 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.99 C Shift Assignments>> C :: 174.2930 CA :: 57.0050 CB :: 32.1110 CD1 :: 126.1960 CZ2 :: 115.0880 CH2 :: 124.9300 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.3600 HA :: 5.0130 HB2 :: 2.8470 HD1 :: 7.0670 HE1 :: 10.3990 HE3 :: 7.0290 HZ2 :: 7.4780 HZ3 :: 6.6860 HH2 :: 6.9140 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 127.9590 NE1 :: 128.2430 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L167 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.7 A 0.29 C Shift Assignments>> CA :: 53.1640 CD1 :: 25.3290 CD2 :: 22.2950 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 :: 9.5840 HA :: 5.3770 HD11 :: -0.1480 HD12 :: -0.1480 HD13 :: -0.1480 HD21 :: -0.0170 HD22 :: -0.0170 HD23 :: -0.0170 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 :: 122.1800 Ave N Shift Values>> N :: 121.86(3.9) 1.I168 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.95 A 0.03 C Shift Assignments>> C :: 173.6720 CA :: 58.3480 CB :: 40.1950 CG1 :: 29.6480 CG2 :: 17.5750 CD1 :: 14.5180 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 :: 8.2060 HA :: 4.7260 HB :: 1.5090 HG12 :: 1.4940 HG13 :: 0.8140 HG21 :: 0.4430 HG22 :: 0.4430 HG23 :: 0.4430 HD11 :: -0.1770 HD12 :: -0.1770 HD13 :: -0.1770 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 :: 116.4030 Ave N Shift Values>> N :: 121.46(4.28) 1.D169 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 K 0.23 Y 0.2 I 0.1 R 0.08 L 0.07 D 0.01 C Shift Assignments>> CA :: 59.7300 CB :: 41.9310 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 :: 8.9640 HA :: 4.3960 HB2 :: 2.8480 HB3 :: 2.8480 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 :: 126.7540 Ave N Shift Values>> N :: 120.65(3.86) 1.F170 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.66 F 0.31 G 0.01 C Shift Assignments>> C :: 173.3370 CA :: 56.3490 CB :: 42.1850 CD1 :: 131.8140 CE1 :: 132.4880 CZ :: 131.3600 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 :: 7.1700 HA :: 4.7860 HB2 :: 2.6280 HB3 :: 3.5610 HD1 :: 7.4140 HE1 :: 7.5950 HZ :: 7.1560 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 :: 114.2320 Ave N Shift Values>> N :: 120.45(4.18) 1.V171 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.97 A 0.02 HN Overlap>> 1.V178 1.V178 C Shift Assignments>> C :: 181.6100 CA :: 58.3980 CB :: 32.5790 CG1 :: 21.1610 CG2 :: 21.7520 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 :: 7.9820 HA :: 4.0840 HB :: 1.5950 HG11 :: 0.6900 HG12 :: 0.6900 HG13 :: 0.6900 HG21 :: 0.5390 HG22 :: 0.5390 HG23 :: 0.5390 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 :: 125.5080 Ave N Shift Values>> N :: 121.14(4.54) 1.P172 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.5 P 0.36 W 0.04 K 0.02 R 0.01 H 0.01 C Shift Assignments>> C :: 176.7860 CA :: 62.4090 CB :: 32.5240 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 :: 4.1410 HB2 :: 1.9950 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.A173 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.45 I 0.03 C Shift Assignments>> C :: 179.5250 CA :: 55.2100 CB :: 18.5190 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.5840 HA :: 3.7790 HB1 :: 1.3010 HB2 :: 1.3010 HB3 :: 1.3010 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.5600 Ave N Shift Values>> N :: 123.23(3.54) 1.E174 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> E 0.45 K 0.21 Q 0.17 I 0.13 M 0.01 R 0.01 HN Overlap>> 1.N18 1.N18 C Shift Assignments>> C :: 176.6190 CA :: 58.3610 CB :: 28.8700 CG :: 35.6200 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 :: 8.9760 HA :: 4.0660 HB2 :: 1.7950 HB3 :: 1.6390 HG2 :: 1.5620(S) HG3 :: 1.3590(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 :: 114.7730 Ave N Shift Values>> N :: 120.67(3.48) 1.F175 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.51 Y 0.48 C Shift Assignments>> C :: 173.5750 CA :: 58.3270 CB :: 39.7890 CD1 :: 131.7470 CE1 :: 131.3540 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 :: 7.7150 HA :: 4.7470 HB2 :: 2.5840 HB3 :: 2.4620 HD1 :: 7.1660 HE1 :: 7.3370 HZ :: 7.2070 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 :: 117.0960 Ave N Shift Values>> N :: 120.45(4.18) 1.I176 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.4370 CA :: 61.0160 CB :: 38.6760 CG1 :: 27.2310 CG2 :: 18.8440 CD1 :: 15.6640 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 :: 7.4520 HA :: 4.4930 HB :: 1.8440 HG12 :: 1.6610 HG21 :: 0.8000 HG22 :: 0.8000 HG23 :: 0.8000 HD11 :: 0.6590 HD12 :: 0.6590 HD13 :: 0.6590 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 :: 120.3470 Ave N Shift Values>> N :: 121.46(4.28) 1.K177 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.88 R 0.1 C Shift Assignments>> C :: 174.7520 CA :: 55.2440 CB :: 33.4960 CG :: 24.2710 CD :: 29.0150 CE :: 41.7600 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 :: 8.8670 HA :: 4.5560 HB2 :: 1.8330 HB3 :: 1.7160 HG2 :: 1.3980 HD2 :: 1.6240 HE2 :: 2.9880 HE3 :: 2.9070 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 128.2360 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V178 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.V171 1.V171 C Shift Assignments>> C :: 181.3110 CA :: 63.6590 CB :: 33.5160 CG1 :: 22.1920 CG2 :: 20.5500 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 :: 7.9360 HA :: 4.2840 HB :: 2.1880 HG11 :: 1.0170 HG12 :: 1.0170 HG13 :: 1.0170 HG21 :: 0.9640 HG22 :: 0.9640 HG23 :: 0.9640 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 :: 125.4520 Ave N Shift Values>> N :: 121.14(4.54) 2.NAD1 Overall Status: Residue type NAD not supported. ########################################################################### Overall Results: #Consistent: 174 #Clerical: 0 #Suspicious: 4 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 165 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 13 Shift Relative Order (SRO) Results: #Consistent: 178 #Suspicious: 0 C Shift Results: #Consistent: 686 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent:1086 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 171 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.I22 N = 103.6930(S), Expected = 121.46, Std = 4.2800, ChiSquare = 3.3078e-05 1.T101 CG2 = 17.5930(S), Expected = 21.55, Std = 1.1100, ChiSquare = 3.6404e-04 1.L160 HD21 = -0.4290(S), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4272e-05 1.L160 HD22 = -0.4290(S), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4272e-05 1.L160 HD23 = -0.4290(S), Expected = 0.73, Std = 0.2900, ChiSquare = 6.4272e-05 1.E174 HG2 = 1.5620(S), Expected = 2.27, Std = 0.2100, ChiSquare = 7.4779e-04 1.E174 HG3 = 1.3590(S), Expected = 2.25, Std = 0.2200, ChiSquare = 5.1218e-05