Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.32 L 0.26 K 0.15 F 0.08 N 0.07 C 0.05 R 0.04 C Shift Assignments>> C :: 176.100 CA :: 54.110 CB :: 41.610 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>> HA :: 4.706 HB2 :: 2.720 HB3 :: 2.720 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.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.24 D 0.21 K 0.2 F 0.17 C 0.08 N 0.03 R 0.02 I 0.01 C Shift Assignments>> C :: 177.300 CA :: 56.140 CB :: 41.282 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 :: 8.569 HA :: 4.545 HB2 :: 2.735 HB3 :: 2.622 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 :: 121.030 Ave N Shift Values>> N :: 120.65(3.86) 1.M4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 M 0.39 A 0.01 C Shift Assignments>> C :: 178.700 CA :: 58.480 CB :: 32.410 CG :: 33.100 CE :: 18.150 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 :: 8.541 HA :: 4.404 HB2 :: 2.410 HB3 :: 2.077 HG2 :: 2.810 HG3 :: 2.640 HE1 :: 2.020 HE2 :: 2.020 HE3 :: 2.020 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 :: 118.462 Ave N Shift Values>> N :: 120.09(3.57) 1.E5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 I 0.29 E 0.25 K 0.02 C Shift Assignments>> C :: 178.000 CA :: 60.294 CB :: 29.451 CG :: 36.810 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 :: 8.541 HA :: 3.988 HB2 :: 2.133 HB3 :: 2.031 HG2 :: 2.142 HG3 :: 2.056 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 :: 120.261 Ave N Shift Values>> N :: 120.67(3.48) 1.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.4 K 0.08 G 0.04 HN Overlap>> 1.T13 1.T13 C Shift Assignments>> C :: 179.300 CA :: 59.571 CB :: 30.201 CG :: 27.900 CD :: 43.070 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 :: 7.852 HA :: 3.923 HB2 :: 1.960 HB3 :: 1.960 HG2 :: 1.695 HG3 :: 1.439 HD2 :: 3.260 HD3 :: 3.143 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 :: 119.039 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.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 HN Overlap>> 1.T13 1.T13 C Shift Assignments>> C :: 178.700 CA :: 64.850 CB :: 38.050 CG1 :: 28.970 CG2 :: 18.680 CD1 :: 13.290 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 :: 7.946 HA :: 3.473 HB :: 1.955 HG12 :: 1.802 HG13 :: 1.130 HG21 :: 0.717 HG22 :: 0.717 HG23 :: 0.717 HD11 :: 0.848 HD12 :: 0.848 HD13 :: 0.848 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 :: 119.161 Ave N Shift Values>> N :: 121.46(4.28) 1.F8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.21 F 0.1 E 0.01 HN Overlap>> 1.T48 1.T48 C Shift Assignments>> C :: 176.900 CA :: 62.439 CB :: 37.981 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 :: 8.358 HA :: 3.041 HB2 :: 2.889 HB3 :: 2.901 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 :: 120.661 Ave N Shift Values>> N :: 120.45(4.18) 1.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.32 R 0.21 C Shift Assignments>> C :: 178.400 CA :: 59.530 CB :: 32.620 CG :: 26.260 CD :: 29.440 CE :: 42.180 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 :: 8.001 HA :: 3.898 HB2 :: 1.837 HB3 :: 1.837 HG2 :: 1.778 HG3 :: 1.538 HD2 :: 1.640 HD3 :: 1.640 HE2 :: 2.903 HE3 :: 2.903 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 :: 115.135 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 R 0.3 K 0.25 L 0.07 C Shift Assignments>> C :: 178.300 CA :: 57.040 CB :: 29.040 CG :: 26.730 CD :: 42.210 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 :: 7.498 HA :: 4.012 HB2 :: 1.902 HB3 :: 1.796 HG2 :: 1.539 HG3 :: 1.539 HD2 :: 3.092 HD3 :: 3.145 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 :: 117.585 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.F11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.4 C 0.24 I 0.17 D 0.06 L 0.05 N 0.02 E 0.02 C Shift Assignments>> C :: 177.300 CA :: 57.980 CB :: 39.030 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 :: 7.784 HA :: 4.294 HB2 :: 2.477 HB3 :: 2.866 HD1 :: 6.912 HD2 :: 6.912 HE1 :: 6.822 HE2 :: 6.822 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 :: 118.447 Ave N Shift Values>> N :: 120.45(4.18) 1.D12 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.61 D 0.18 C 0.08 F 0.05 L 0.04 C Shift Assignments>> C :: 176.700 CA :: 52.280 CB :: 38.950 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.609 HA :: 4.450 HB2 :: 2.490 HB3 :: 1.550(S) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.235 Ave N Shift Values>> N :: 120.65(3.86) 1.T13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 HN Overlap>> 1.I7 1.R6 1.I7 1.R6 C Shift Assignments>> C :: 179.300 CA :: 65.420 CB :: 68.870 CG2 :: 22.480 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 :: 7.949 HA :: 3.898 HB :: 4.134 HG21 :: 1.276 HG22 :: 1.276 HG23 :: 1.276 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 :: 119.061 Ave N Shift Values>> N :: 115.42(4.75) 1.N14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.66 C 0.16 D 0.04 M 0.03 F 0.03 E 0.03 C Shift Assignments>> C :: 176.700 CA :: 52.020 CB :: 37.280 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 :: 8.104 HA :: 4.790 HB2 :: 3.310 HB3 :: 2.893 HD21 :: 8.010 HD22 :: 6.501 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 :: 115.648 ND2 :: 112.551 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.09 L 0.04 A 0.03 P 0.03 C Shift Assignments>> C :: 174.900 CA :: 47.490 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.714 HA2 :: 3.831 HA3 :: 3.831 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.565 Ave N Shift Values>> N :: 109.67(3.87) 1.D16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 N 0.3 L 0.15 F 0.09 C 0.07 K 0.01 HN Overlap>> 1.M42 1.M42 C Shift Assignments>> C :: 177.500 CA :: 53.488 CB :: 40.244 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 :: 8.052 HA :: 4.469 HB2 :: 2.999 HB3 :: 2.372 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.354 Ave N Shift Values>> N :: 120.65(3.86) 1.G17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 172.800 CA :: 45.670 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.468 HA2 :: 4.197 HA3 :: 3.606 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.838 Ave N Shift Values>> N :: 109.67(3.87) 1.K18 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.55 K 0.36 A 0.03 R 0.02 G 0.01 C Shift Assignments>> C :: 174.700 CA :: 54.030 CB :: 36.440 CG :: 23.920 CD :: 28.920 CE :: 41.840 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 :: 7.863 HA :: 5.145 HB2 :: 1.530 HB3 :: 1.475 HG2 :: 1.094 HG3 :: 0.967 HD2 :: 0.860(S) HD3 :: 1.172 HE2 :: 2.079(S) HE3 :: 2.386 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 :: 117.098 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 176.000 CA :: 60.079 CB :: 38.945 CG1 :: 27.020 CG2 :: 18.110 CD1 :: 14.980 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 :: 9.951 HA :: 5.014 HB :: 1.910 HG12 :: 1.010 HG13 :: 0.240 HG21 :: 0.956 HG22 :: 0.956 HG23 :: 0.956 HD11 :: 0.187 HD12 :: 0.187 HD13 :: 0.187 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 125.981 Ave N Shift Values>> N :: 121.46(4.28) 1.S20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.9 T 0.09 C Shift Assignments>> C :: 174.400 CA :: 56.250 CB :: 66.496 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.318 HA :: 4.721 HB2 :: 4.409 HB3 :: 4.134 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 :: 124.766 Ave N Shift Values>> N :: 116.28(3.52) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 L 0.48 R 0.01 C Shift Assignments>> C :: 180.700 CA :: 58.744 CB :: 41.193 CG :: 27.250 CD1 :: 25.580 CD2 :: 23.260 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 :: 9.078 HA :: 4.091 HB2 :: 1.755 HB3 :: 1.588 HG :: 1.448 HD11 :: 0.859 HD12 :: 0.859 HD13 :: 0.859 HD21 :: 0.824 HD22 :: 0.824 HD23 :: 0.824 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 :: 122.159 Ave N Shift Values>> N :: 121.86(3.9) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.700 CA :: 61.960 CB :: 62.000 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.701 HA :: 4.076 HB2 :: 3.859 HB3 :: 3.859 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.422 Ave N Shift Values>> N :: 116.28(3.52) 1.E23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 I 0.14 K 0.07 Q 0.03 M 0.01 C Shift Assignments>> C :: 180.600 CA :: 58.588 CB :: 29.286 CG :: 36.420 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 :: 7.628 HA :: 4.212 HB2 :: 2.412 HB3 :: 2.412 HG2 :: 2.420 HG3 :: 2.610 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 :: 123.261 Ave N Shift Values>> N :: 120.67(3.48) 1.L24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 L 0.38 R 0.07 A 0.01 C Shift Assignments>> C :: 177.700 CA :: 58.087 CB :: 41.797 CG :: 26.340 CD1 :: 26.600 CD2 :: 21.810 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 :: 9.045 HA :: 3.852 HB2 :: 1.944 HB3 :: 1.356 HG :: 1.590 HD11 :: 0.772 HD12 :: 0.772 HD13 :: 0.772 HD21 :: 0.783 HD22 :: 0.783 HD23 :: 0.783 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 :: 123.396 Ave N Shift Values>> N :: 121.86(3.9) 1.T25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.900 CA :: 67.430 CB :: 68.560 CG2 :: 20.580 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.348 HA :: 3.677 HB :: 4.404 HG21 :: 1.154 HG22 :: 1.154 HG23 :: 1.154 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 :: 115.198 Ave N Shift Values>> N :: 115.42(4.75) 1.D26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.34 L 0.16 C 0.14 D 0.14 K 0.1 I 0.07 N 0.02 C Shift Assignments>> C :: 178.500 CA :: 57.481 CB :: 40.600 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.862 HA :: 4.286 HB2 :: 2.634 HB3 :: 2.634 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 :: 120.994 Ave N Shift Values>> N :: 120.65(3.86) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.66 A 0.26 I 0.04 C 0.01 C Shift Assignments>> C :: 179.900 CA :: 55.234 CB :: 17.299 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.737 HA :: 3.883 HB1 :: 0.545 HB2 :: 0.545 HB3 :: 0.545 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.010 Ave N Shift Values>> N :: 123.23(3.54) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 L 0.3 A 0.02 HN Overlap>> 1.D37 1.D37 C Shift Assignments>> C :: 178.400 CA :: 57.640 CB :: 40.150 CG :: 27.820 CD1 :: 26.080 CD2 :: 21.730 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 :: 8.384 HA :: 4.004 HB2 :: 1.800 HB3 :: 1.518 HG :: 1.890 HD11 :: 0.896 HD12 :: 0.896 HD13 :: 0.896 HD21 :: 0.856 HD22 :: 0.856 HD23 :: 0.856 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 :: 116.600 Ave N Shift Values>> N :: 121.86(3.9) 1.R29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.38 G 0.09 K 0.04 C Shift Assignments>> C :: 179.300 CA :: 59.365 CB :: 29.628 CG :: 28.160 CD :: 43.460 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 :: 8.116 HA :: 4.231 HB2 :: 1.955 HB3 :: 1.955 HG2 :: 1.768 HG3 :: 1.618 HD2 :: 3.192 HD3 :: 3.192 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.210 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.T30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 175.500 CA :: 65.430 CB :: 68.750 CG2 :: 21.730 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 :: 7.664 HA :: 4.009 HB :: 4.404 HG21 :: 1.186 HG22 :: 1.186 HG23 :: 1.186 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 :: 114.985 Ave N Shift Values>> N :: 115.42(4.75) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.29 R 0.09 G 0.01 A 0.01 C Shift Assignments>> C :: 175.500 CA :: 55.839 CB :: 42.456 CG :: 27.040 CD1 :: 25.610 CD2 :: 23.520 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 :: 7.528 HA :: 4.233 HB2 :: 1.843 HB3 :: 1.712 HG :: 1.797 HD11 :: 0.926 HD12 :: 0.926 HD13 :: 0.926 HD21 :: 0.830 HD22 :: 0.830 HD23 :: 0.830 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 :: 120.086 Ave N Shift Values>> N :: 121.86(3.9) 1.G32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.400 CA :: 45.490 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.691 HA2 :: 4.197 HA3 :: 3.810 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.606 Ave N Shift Values>> N :: 109.67(3.87) 1.S33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.900 CA :: 58.240 CB :: 63.330 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.228 HA :: 4.525 HB2 :: 3.819 HB3 :: 3.819 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 :: 115.872 Ave N Shift Values>> N :: 116.28(3.52) 1.T34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.200 CA :: 61.680 CB :: 69.830 CG2 :: 21.280 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.307 HA :: 4.380 HB :: 4.060 HG21 :: 1.130 HG22 :: 1.130 HG23 :: 1.130 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 :: 117.854 Ave N Shift Values>> N :: 115.42(4.75) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.900 CA :: 57.421 CB :: 64.641 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.526 HA :: 4.569 HB2 :: 4.123 HB3 :: 3.935 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 :: 119.986 Ave N Shift Values>> N :: 116.28(3.52) 1.A36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.34 I 0.04 C 0.03 C Shift Assignments>> C :: 180.000 CA :: 55.465 CB :: 18.156 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.950 HA :: 4.040 HB1 :: 1.434 HB2 :: 1.434 HB3 :: 1.434 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.422 Ave N Shift Values>> N :: 123.23(3.54) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.31 D 0.19 L 0.18 C 0.13 K 0.07 I 0.05 N 0.04 HN Overlap>> 1.L28 1.L28 C Shift Assignments>> C :: 178.400 CA :: 56.880 CB :: 40.410 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 :: 8.376 HA :: 4.333 HB2 :: 2.580 HB3 :: 2.580 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 :: 116.608 Ave N Shift Values>> N :: 120.65(3.86) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.36 I 0.11 K 0.06 Q 0.03 M 0.02 C Shift Assignments>> C :: 178.700 CA :: 58.634 CB :: 29.659 CG :: 36.400 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 :: 7.638 HA :: 4.117 HB2 :: 2.115 HB3 :: 2.039 HG2 :: 2.260 HG3 :: 2.260 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 :: 120.991 Ave N Shift Values>> N :: 120.67(3.48) 1.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 HN Overlap>> 1.R41 1.R41 C Shift Assignments>> C :: 177.400 CA :: 66.701 CB :: 31.362 CG1 :: 21.670 CG2 :: 22.800 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 :: 7.871 HA :: 3.418 HB :: 2.075 HG11 :: 1.021 HG12 :: 1.021 HG13 :: 1.021 HG21 :: 0.894 HG22 :: 0.894 HG23 :: 0.894 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 :: 120.057 Ave N Shift Values>> N :: 121.14(4.54) 1.Q40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 Q 0.22 K 0.18 E 0.07 R 0.06 I 0.05 C Shift Assignments>> C :: 178.600 CA :: 59.290 CB :: 27.950 CG :: 34.180 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 :: 7.952 HA :: 3.778 HB2 :: 2.110 HB3 :: 2.110 HG2 :: 2.347 HG3 :: 2.434 HE21 :: 6.794 HE22 :: 7.339 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 118.130 NE2 :: 111.509 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.43 G 0.05 K 0.03 HN Overlap>> 1.K71 1.V39 1.K71 1.V39 C Shift Assignments>> C :: 177.500 CA :: 59.408 CB :: 29.912 CG :: 27.410 CD :: 43.220 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 :: 7.799 HA :: 3.986 HB2 :: 1.889 HB3 :: 1.889 HG2 :: 1.530 HG3 :: 1.730 HD2 :: 3.170 HD3 :: 3.170 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.136 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.M42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.43 HN Overlap>> 1.D16 1.D16 C Shift Assignments>> C :: 178.100 CA :: 59.062 CB :: 32.733 CG :: 32.400 CE :: 17.000 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 :: 7.996 HA :: 4.030 HB2 :: 2.150 HB3 :: 1.860 HG2 :: 2.540 HG3 :: 2.340 HE1 :: 1.990 HE2 :: 1.990 HE3 :: 1.990 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 :: 119.405 Ave N Shift Values>> N :: 120.09(3.57) 1.M43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.43 A 0.01 C Shift Assignments>> C :: 176.900 CA :: 58.401 CB :: 31.401 CG :: 32.180 CE :: 17.700 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 :: 8.478 HA :: 3.920 HB2 :: 2.150 HB3 :: 1.763 HG2 :: 2.364 HG3 :: 2.578 HE1 :: 1.780 HE2 :: 1.780 HE3 :: 1.780 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 :: 118.361 Ave N Shift Values>> N :: 120.09(3.57) 1.A44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.53 M 0.42 C 0.01 I 0.01 C Shift Assignments>> C :: 179.500 CA :: 54.301 CB :: 18.070 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.635 HA :: 4.094 HB1 :: 1.436 HB2 :: 1.436 HB3 :: 1.436 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 117.691 Ave N Shift Values>> N :: 123.23(3.54) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.38 M 0.06 I 0.06 K 0.04 Q 0.03 HN Overlap>> 1.K75 1.K75 C Shift Assignments>> C :: 177.700 CA :: 58.190 CB :: 30.330 CG :: 36.420 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 :: 7.543 HA :: 4.040 HB2 :: 2.092 HB3 :: 2.092 HG2 :: 2.420 HG3 :: 2.260 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 :: 115.811 Ave N Shift Values>> N :: 120.67(3.48) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.73 C 0.26 C Shift Assignments>> C :: 177.300 CA :: 63.110 CB :: 38.830 CG1 :: 27.150 CG2 :: 19.820 CD1 :: 13.550 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 :: 7.728 HA :: 3.824 HB :: 1.410 HG12 :: 1.448 HG13 :: -0.123 HG21 :: 0.855 HG22 :: 0.855 HG23 :: 0.855 HD11 :: 0.142 HD12 :: 0.142 HD13 :: 0.142 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 :: 116.705 Ave N Shift Values>> N :: 121.46(4.28) 1.D47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.26 C 0.08 F 0.08 L 0.08 C Shift Assignments>> C :: 176.900 CA :: 53.220 CB :: 39.360 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 :: 8.232 HA :: 4.617 HB2 :: 2.861 HB3 :: 2.347 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.449 Ave N Shift Values>> N :: 120.65(3.86) 1.T48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 HN Overlap>> 1.F8 1.F8 C Shift Assignments>> C :: 176.900 CA :: 64.851 CB :: 68.958 CG2 :: 22.560 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.349 HA :: 4.005 HB :: 4.291 HG21 :: 1.299 HG22 :: 1.299 HG23 :: 1.299 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 :: 120.549 Ave N Shift Values>> N :: 115.42(4.75) 1.D49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.39 D 0.3 L 0.11 F 0.09 C 0.07 C Shift Assignments>> C :: 178.100 CA :: 53.410 CB :: 39.740 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 :: 8.362 HA :: 4.683 HB2 :: 3.087 HB3 :: 2.720 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 118.170 Ave N Shift Values>> N :: 120.65(3.86) 1.G50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.82 C 0.08 L 0.04 A 0.02 P 0.01 C Shift Assignments>> C :: 175.200 CA :: 47.360 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.720 HA2 :: 3.890 HA3 :: 3.770 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.756 Ave N Shift Values>> N :: 109.67(3.87) 1.D51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 N 0.2 L 0.19 F 0.11 C 0.07 K 0.03 C Shift Assignments>> C :: 176.900 CA :: 54.210 CB :: 40.475 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 :: 8.531 HA :: 4.456 HB2 :: 3.092 HB3 :: 2.580 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 :: 121.255 Ave N Shift Values>> N :: 120.65(3.86) 1.G52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 176.800 CA :: 45.120 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.308 HA2 :: 3.870 HA3 :: 3.241 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.927 Ave N Shift Values>> N :: 109.67(3.87) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 R 0.25 G 0.22 C 0.06 D 0.05 F 0.04 C Shift Assignments>> C :: 174.700 CA :: 55.801 CB :: 44.210 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 :: 8.063 HA :: 4.925 HB2 :: 2.926 HB3 :: 2.568 HD1 :: 6.837 HD2 :: 6.837 HE1 :: 7.294 HE2 :: 7.294 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 :: 116.288 Ave N Shift Values>> N :: 120.45(4.18) 1.I54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.52 C 0.47 C Shift Assignments>> C :: 176.300 CA :: 60.049 CB :: 39.996 CG1 :: 26.990 CG2 :: 18.650 CD1 :: 15.680 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 :: 9.461 HA :: 5.019 HB :: 2.053 HG12 :: 1.648 HG13 :: 0.794 HG21 :: 1.232 HG22 :: 1.232 HG23 :: 1.232 HD11 :: 0.829 HD12 :: 0.829 HD13 :: 0.829 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 :: 124.587 Ave N Shift Values>> N :: 121.46(4.28) 1.D55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.39 L 0.22 N 0.17 K 0.07 C 0.05 F 0.05 R 0.01 C Shift Assignments>> C :: 175.900 CA :: 52.334 CB :: 41.455 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.402 HA :: 5.266 HB2 :: 2.622 HB3 :: 3.370 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 129.006 Ave N Shift Values>> N :: 120.65(3.86) 1.F56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.19 F 0.18 C Shift Assignments>> C :: 176.800 CA :: 61.801 CB :: 38.950 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 :: 8.834 HA :: 3.633 HB2 :: 2.345 HB3 :: 2.592 HD1 :: 6.475 HD2 :: 6.475 HE1 :: 7.091 HE2 :: 7.091 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 :: 118.771 Ave N Shift Values>> N :: 120.45(4.18) 1.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 F 0.25 E 0.12 N 0.12 I 0.07 D 0.06 M 0.03 L 0.03 C Shift Assignments>> C :: 179.300 CA :: 56.520 CB :: 37.990 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 :: 8.090 HA :: 4.248 HB2 :: 2.899 HB3 :: 2.730 HD21 :: 7.825 HD22 :: 6.945 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 :: 116.474 ND2 :: 113.629 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.36 I 0.16 K 0.05 Q 0.01 M 0.01 C Shift Assignments>> C :: 180.100 CA :: 58.899 CB :: 29.524 CG :: 36.680 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 :: 9.019 HA :: 4.139 HB2 :: 2.571 HB3 :: 2.296 HG2 :: 2.581 HG3 :: 2.873 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 :: 123.196 Ave N Shift Values>> N :: 120.67(3.48) 1.F59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 F 0.2 C 0.17 C Shift Assignments>> C :: 177.200 CA :: 62.297 CB :: 39.977 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 :: 8.889 HA :: 4.092 HB2 :: 3.281 HB3 :: 3.281 HD1 :: 6.962 HD2 :: 6.962 HE1 :: 7.005 HE2 :: 7.005 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.602 Ave N Shift Values>> N :: 120.45(4.18) 1.I60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.85 C 0.14 C Shift Assignments>> C :: 178.200 CA :: 64.278 CB :: 37.122 CG1 :: 27.380 CG2 :: 17.770 CD1 :: 12.350 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 :: 8.605 HA :: 3.545 HB :: 1.685 HG12 :: 0.910 HG13 :: 1.060 HG21 :: 0.664 HG22 :: 0.664 HG23 :: 0.664 HD11 :: 0.495 HD12 :: 0.495 HD13 :: 0.495 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 :: 120.091 Ave N Shift Values>> N :: 121.46(4.28) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.400 CA :: 61.870 CB :: 62.780 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.790 HA :: 4.129 HB2 :: 3.990 HB3 :: 3.926 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 :: 115.049 Ave N Shift Values>> N :: 116.28(3.52) 1.F62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 F 0.24 C 0.19 C Shift Assignments>> C :: 178.200 CA :: 61.543 CB :: 39.501 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 :: 7.819 HA :: 4.255 HB2 :: 3.104 HB3 :: 3.292 HD1 :: 6.542 HD2 :: 6.542 HE1 :: 7.164 HE2 :: 7.164 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 122.142 Ave N Shift Values>> N :: 120.45(4.18) 1.C63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.53 I 0.36 C 0.09 C Shift Assignments>> C :: 177.500 CA :: 64.078 CB :: 26.873 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.442 HA :: 3.527 HB2 :: 2.781 HB3 :: 2.527 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 119.526 Ave N Shift Values>> N :: 120.17(4.64) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.32 C 0.21 F 0.17 D 0.1 E 0.07 L 0.03 M 0.03 I 0.02 C Shift Assignments>> C :: 176.500 CA :: 55.160 CB :: 38.040 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 :: 8.254 HA :: 4.272 HB2 :: 2.751 HB3 :: 2.686 HD21 :: 7.471 HD22 :: 6.763 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 :: 116.918 ND2 :: 111.480 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.A65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.07 C 0.02 L 0.01 C Shift Assignments>> C :: 176.700 CA :: 52.682 CB :: 19.639 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.191 HA :: 4.252 HB1 :: 1.334 HB2 :: 1.334 HB3 :: 1.334 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.440 Ave N Shift Values>> N :: 123.23(3.54) 1.N66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.52 D 0.28 L 0.07 C 0.07 F 0.04 C Shift Assignments>> CA :: 51.240 CB :: 39.910 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 :: 7.201 HA :: 4.950 HB2 :: 1.860 HB3 :: 2.220 HD21 :: 7.063 HD22 :: 6.616 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 :: 116.396 ND2 :: 119.390 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 179.100 CA :: 64.930 CB :: 31.400 CG :: 27.300 CD :: 50.300 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 :: 4.301 HB2 :: 1.912 HB3 :: 2.243 HG2 :: 1.950 HG3 :: 1.950 HD2 :: 3.530 HD3 :: 3.280 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.G68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> C :: 175.800 CA :: 46.930 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.606 HA2 :: 3.780 HA3 :: 3.780 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.597 Ave N Shift Values>> N :: 109.67(3.87) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.37 R 0.07 G 0.01 C Shift Assignments>> C :: 179.000 CA :: 57.490 CB :: 42.223 CG :: 27.330 CD1 :: 25.400 CD2 :: 23.920 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 :: 7.491 HA :: 4.306 HB2 :: 1.685 HB3 :: 1.685 HG :: 1.645 HD11 :: 0.947 HD12 :: 0.947 HD13 :: 0.947 HD21 :: 0.975 HD22 :: 0.975 HD23 :: 0.975 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 :: 122.778 Ave N Shift Values>> N :: 121.86(3.9) 1.M70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 C 0.43 A 0.09 C Shift Assignments>> C :: 177.300 CA :: 56.130 CB :: 30.750 CG :: 32.440 CE :: 17.000 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 :: 7.879 HA :: 4.482 HB2 :: 2.040 HB3 :: 2.040 HG2 :: 2.680 HG3 :: 2.480 HE1 :: 1.970 HE2 :: 1.970 HE3 :: 1.970 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 114.757 Ave N Shift Values>> N :: 120.09(3.57) 1.K71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.09 HN Overlap>> 1.R41 1.R41 C Shift Assignments>> C :: 178.400 CA :: 59.147 CB :: 32.267 CG :: 24.750 CD :: 29.150 CE :: 42.100 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 :: 7.707 HA :: 4.064 HB2 :: 1.902 HB3 :: 1.902 HG2 :: 1.527 HG3 :: 1.433 HD2 :: 1.672 HD3 :: 1.672 HE2 :: 2.898 HE3 :: 2.986 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 :: 120.084 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.28 D 0.2 L 0.19 C 0.12 K 0.09 N 0.04 I 0.03 C Shift Assignments>> C :: 178.900 CA :: 56.676 CB :: 40.569 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.795 HA :: 4.609 HB2 :: 2.842 HB3 :: 2.717 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.428 Ave N Shift Values>> N :: 120.65(3.86) 1.V73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 177.000 CA :: 65.371 CB :: 32.204 CG1 :: 22.330 CG2 :: 22.330 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 :: 8.283 HA :: 3.859 HB :: 2.347 HG11 :: 1.173 HG12 :: 1.173 HG13 :: 1.173 HG21 :: 1.140 HG22 :: 1.140 HG23 :: 1.140 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 :: 120.022 Ave N Shift Values>> N :: 121.14(4.54) 1.A74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.71 M 0.25 C 0.01 C Shift Assignments>> C :: 177.900 CA :: 53.579 CB :: 18.555 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.132 HA :: 4.306 HB1 :: 1.461 HB2 :: 1.461 HB3 :: 1.461 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.764 Ave N Shift Values>> N :: 123.23(3.54) 1.K75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.42 R 0.13 HN Overlap>> 1.E45 1.E45 C Shift Assignments>> C :: 177.200 CA :: 57.540 CB :: 33.150 CG :: 25.110 CD :: 29.340 CE :: 42.260 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 :: 7.445 HA :: 4.248 HB2 :: 1.914 HB3 :: 1.914 HG2 :: 1.644 HG3 :: 1.464 HD2 :: 1.710 HD3 :: 1.710 HE2 :: 2.997 HE3 :: 2.997 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 :: 115.779 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 C Shift Assignments>> C :: 174.800 CA :: 62.710 CB :: 33.501 CG1 :: 20.500 CG2 :: 21.300 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 :: 7.598 HA :: 4.104 HB :: 1.913 HG11 :: 0.630 HG12 :: 0.630 HG13 :: 0.630 HG21 :: 0.802 HG22 :: 0.802 HG23 :: 0.802 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 :: 116.242 Ave N Shift Values>> N :: 121.14(4.54) 1.F77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.33 K 0.21 C 0.14 L 0.11 I 0.1 D 0.05 R 0.02 C Shift Assignments>> C :: 180.500 CA :: 58.807 CB :: 41.255 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 :: 7.863 HA :: 4.501 HB2 :: 2.894 HB3 :: 3.146 HD1 :: 7.277 HD2 :: 7.277 HE1 :: 7.151 HE2 :: 7.151 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 :: 126.633 Ave N Shift Values>> N :: 120.45(4.18) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 75 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 76 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 1 Shift Relative Order (SRO) Results: #Consistent: 77 #Suspicious: 0 C Shift Results: #Consistent: 298 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 503 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 79 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D12 HB3 = 1.550(S), Expected = 2.66, Std = 0.2800, ChiSquare = 7.3616e-05 1.K18 HD2 = 0.860(S), Expected = 1.61, Std = 0.2200, ChiSquare = 6.5180e-04 1.K18 HE2 = 2.079(S), Expected = 2.92, Std = 0.1900, ChiSquare = 9.5856e-06