Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.S1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 57.593 CB :: 64.458 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 3.950 HB2 :: 3.884 HB3 :: 3.939 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.L2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> L 0.61 C 0.31 R 0.04 G 0.02 C Shift Assignments>> C :: 177.124 CA :: 55.893 CB :: 42.508 CG :: 27.029 CD1 :: 24.816 CD2 :: 23.812 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 :: 8.220 HA :: 4.317 HB2 :: 1.645 HB3 :: 1.645 HG :: 1.650 HD11 :: 0.879 HD12 :: 0.879 HD13 :: 0.879 HD21 :: 0.850 HD22 :: 0.850 HD23 :: 0.850 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.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.33 A 0.16 C Shift Assignments>> C :: 175.700 CA :: 55.253 CB :: 32.945 CG :: 32.072 CE :: 17.117 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 :: 8.358 HA :: 4.508 HB2 :: 2.100 HB3 :: 2.000 HG2 :: 2.532 HG3 :: 2.589 HE1 :: 2.056 HE2 :: 2.056 HE3 :: 2.056 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 :: 119.745 Ave N Shift Values>> N :: 120.09(3.57) 1.K4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.4 R 0.1 C Shift Assignments>> C :: 176.059 CA :: 56.282 CB :: 33.171 CG :: 24.370 CD :: 28.815 CE :: 41.867 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 :: 8.231 HA :: 4.302 HB2 :: 1.812 HB3 :: 1.765 HG2 :: 1.423 HG3 :: 1.423 HD2 :: 1.670 HD3 :: 1.670 HE2 :: 2.987 HE3 :: 2.987 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 :: 121.671 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.19 N 0.13 F 0.11 Y 0.09 C 0.06 K 0.06 HN Overlap>> 1.L32 1.L32 C Shift Assignments>> C :: 176.025 CA :: 54.531 CB :: 40.700 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 :: 8.369 HA :: 4.595 HB2 :: 2.741 HB3 :: 2.625 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 :: 120.607 Ave N Shift Values>> N :: 120.65(3.86) 1.T6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.88 C 0.11 C Shift Assignments>> C :: 173.731 CA :: 61.226 CB :: 69.274 CG2 :: 21.400 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 :: 7.924 HA :: 4.354 HB :: 4.241 HG21 :: 1.149 HG22 :: 1.149 HG23 :: 1.149 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 :: 114.305 Ave N Shift Values>> N :: 115.42(4.75) 1.D7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.23 K 0.12 N 0.09 F 0.08 Y 0.06 C 0.05 R 0.02 C Shift Assignments>> C :: 176.046 CA :: 54.229 CB :: 41.350 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 :: 8.403 HA :: 4.718 HB2 :: 2.704 HB3 :: 2.704 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 122.688 Ave N Shift Values>> N :: 120.65(3.86) 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 :: 174.989 CA :: 57.572 CB :: 64.297 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.251 HA :: 4.596 HB2 :: 4.108 HB3 :: 3.957 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 :: 116.008 Ave N Shift Values>> N :: 116.28(3.52) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.33 I 0.18 K 0.06 Q 0.02 M 0.01 C Shift Assignments>> C :: 178.069 CA :: 59.391 CB :: 29.283 CG :: 36.382 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 :: 8.826 HA :: 4.057 HB2 :: 2.144 HB3 :: 2.144 HG2 :: 2.340 HG3 :: 2.387 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 :: 124.457 Ave N Shift Values>> N :: 120.67(3.48) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.32 I 0.19 K 0.07 Q 0.03 C Shift Assignments>> C :: 178.843 CA :: 59.542 CB :: 29.130 CG :: 36.233 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 :: 8.530 HA :: 4.046 HB2 :: 2.042 HB3 :: 2.042 HG2 :: 2.344 HG3 :: 2.344 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 :: 118.609 Ave N Shift Values>> N :: 120.67(3.48) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.36 I 0.15 K 0.04 M 0.02 Q 0.01 C Shift Assignments>> C :: 179.683 CA :: 59.011 CB :: 29.676 CG :: 36.691 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 :: 7.880 HA :: 4.139 HB2 :: 2.236 HB3 :: 2.141 HG2 :: 2.345 HG3 :: 2.402 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 :: 118.769 Ave N Shift Values>> N :: 120.67(3.48) 1.I12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 177.711 CA :: 65.295 CB :: 37.552 CG1 :: 29.411 CG2 :: 18.817 CD1 :: 13.271 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 :: 8.145 HA :: 3.915 HB :: 2.144 HG12 :: 1.828 HG13 :: 0.991 HG21 :: 1.135 HG22 :: 1.135 HG23 :: 1.135 HD11 :: 0.776 HD12 :: 0.776 HD13 :: 0.776 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 :: 122.560 Ave N Shift Values>> N :: 121.46(4.28) 1.R13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.41 G 0.05 K 0.04 C Shift Assignments>> C :: 179.219 CA :: 59.947 CB :: 29.779 CG :: 27.588 CD :: 43.103 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 :: 8.477 HA :: 4.174 HB2 :: 2.070 HB3 :: 1.889 HG2 :: 1.596 HG3 :: 1.729 HD2 :: 3.020 HD3 :: 3.020 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 :: 121.021 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.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.31 K 0.12 I 0.1 Q 0.09 M 0.01 C Shift Assignments>> C :: 178.381 CA :: 58.754 CB :: 29.012 CG :: 35.726 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 :: 8.007 HA :: 4.135 HB2 :: 2.126 HB3 :: 2.080 HG2 :: 2.358 HG3 :: 2.358 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 :: 118.414 Ave N Shift Values>> N :: 120.67(3.48) 1.A15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 A 0.39 I 0.03 C 0.02 HN Overlap>> 1.N38 1.N38 C Shift Assignments>> C :: 179.218 CA :: 54.884 CB :: 17.795 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.026 HA :: 4.139 HB1 :: 1.775 HB2 :: 1.775 HB3 :: 1.775 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.862 Ave N Shift Values>> N :: 123.23(3.54) 1.F16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.51 Y 0.27 C 0.21 C Shift Assignments>> C :: 176.402 CA :: 62.108 CB :: 39.026 CD1 :: 131.261 CE1 :: 131.356 CZ :: 129.072 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 :: 8.444 HA :: 3.206 HB2 :: 2.946 HB3 :: 2.946 HD1 :: 6.604 HD2 :: 6.604 HE1 :: 7.021 HE2 :: 7.021 HZ :: 7.050 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 :: 118.299 Ave N Shift Values>> N :: 120.45(4.18) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 R 0.43 G 0.06 K 0.05 C Shift Assignments>> C :: 178.030 CA :: 58.624 CB :: 30.075 CG :: 27.642 CD :: 43.367 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 :: 7.729 HA :: 3.868 HB2 :: 1.965 HB3 :: 1.965 HG2 :: 1.700 HG3 :: 1.928 HD2 :: 3.231 HD3 :: 3.210 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 :: 115.787 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.V18 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 :: 177.202 CA :: 65.567 CB :: 31.423 CG1 :: 22.560 CG2 :: 20.751 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 :: 7.493 HA :: 3.466 HB :: 2.054 HG11 :: 0.996 HG12 :: 0.996 HG13 :: 0.996 HG21 :: 0.652 HG22 :: 0.652 HG23 :: 0.652 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 :: 118.408 Ave N Shift Values>> N :: 121.14(4.54) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.5 Y 0.25 C 0.23 C Shift Assignments>> C :: 176.856 CA :: 59.628 CB :: 40.265 CD1 :: 131.070 CE1 :: 130.848 CZ :: 130.820 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 :: 7.327 HA :: 4.285 HB2 :: 2.724 HB3 :: 2.614 HD1 :: 7.189 HD2 :: 7.189 HE1 :: 7.376 HE2 :: 7.376 HZ :: 7.190 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 :: 115.768 Ave N Shift Values>> N :: 120.45(4.18) 1.D20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.66 D 0.1 C 0.1 Y 0.04 F 0.04 L 0.02 M 0.01 C Shift Assignments>> C :: 177.542 CA :: 52.000 CB :: 38.238 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 :: 7.839 HA :: 4.555 HB2 :: 2.289 HB3 :: 1.358(S) Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 116.236 Ave N Shift Values>> N :: 120.65(3.86) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.42 R 0.08 C Shift Assignments>> C :: 178.227 CA :: 58.909 CB :: 32.596 CG :: 24.019 CD :: 28.324 CE :: 41.509 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 :: 7.765 HA :: 3.909 HB2 :: 1.832 HB3 :: 1.832 HG2 :: 1.453 HG3 :: 1.530 HD2 :: 1.639 HD3 :: 1.639 HE2 :: 2.823 HE3 :: 2.868 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.890 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 D 0.25 L 0.07 C 0.07 F 0.06 Y 0.05 C Shift Assignments>> C :: 177.678 CA :: 52.838 CB :: 39.492 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 :: 8.254 HA :: 4.551 HB2 :: 3.083 HB3 :: 2.654 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 :: 114.119 Ave N Shift Values>> N :: 120.65(3.86) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.06 L 0.05 C Shift Assignments>> C :: 175.055 CA :: 46.960 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.819 HA2 :: 3.853 HA3 :: 3.818 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.223 Ave N Shift Values>> N :: 109.67(3.87) 1.N24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.39 N 0.33 C 0.24 E 0.02 C Shift Assignments>> C :: 176.031 CA :: 52.473 CB :: 38.017 CG :: 179.618 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 :: 8.357 HA :: 4.641 HB2 :: 3.415 HB3 :: 2.673 HD21 :: 8.046 HD22 :: 7.375 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 119.561 ND2 :: 116.422 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G25 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.7 L 0.16 R 0.04 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 172.632 CA :: 44.897 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.678(S) HA2 :: 4.093 HA3 :: 3.468 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.816 Ave N Shift Values>> N :: 109.67(3.87) 1.Y26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.68 C 0.24 G 0.06 C Shift Assignments>> C :: 174.588 CA :: 56.026 CB :: 42.705 CD1 :: 133.128 CE1 :: 117.904 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 :: 7.670 HA :: 5.012 HB2 :: 2.527 HB3 :: 2.527 HD1 :: 6.764 HD2 :: 6.764 HE1 :: 6.918 HE2 :: 6.918 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 :: 116.144 Ave N Shift Values>> N :: 120.52(4.2) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.63 C 0.36 C Shift Assignments>> C :: 175.410 CA :: 60.804 CB :: 38.834 CG1 :: 26.706 CG2 :: 17.472 CD1 :: 15.596 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 :: 10.061 HA :: 4.677 HB :: 1.773 HG12 :: 1.258 HG13 :: 0.223 HG21 :: 0.864 HG22 :: 0.864 HG23 :: 0.864 HD11 :: 0.344 HD12 :: 0.344 HD13 :: 0.344 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 :: 127.169 Ave N Shift Values>> N :: 121.46(4.28) 1.S28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.89 T 0.09 C Shift Assignments>> C :: 175.148 CA :: 55.485 CB :: 66.607 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.907 HA :: 4.888 HB2 :: 4.427 HB3 :: 3.961 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 :: 123.482 Ave N Shift Values>> N :: 116.28(3.52) 1.A29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.64 A 0.26 I 0.06 C 0.02 C Shift Assignments>> C :: 179.230 CA :: 55.689 CB :: 17.839 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.241 HA :: 3.894 HB1 :: 1.468 HB2 :: 1.468 HB3 :: 1.468 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.103 Ave N Shift Values>> N :: 123.23(3.54) 1.A30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 A 0.42 I 0.03 C 0.02 C Shift Assignments>> C :: 181.283 CA :: 55.010 CB :: 18.150 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.222 HA :: 4.039 HB1 :: 1.425 HB2 :: 1.425 HB3 :: 1.425 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.193 Ave N Shift Values>> N :: 123.23(3.54) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 I 0.38 E 0.16 K 0.01 C Shift Assignments>> C :: 179.027 CA :: 59.312 CB :: 28.936 CG :: 37.940 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 :: 7.854 HA :: 4.037 HB2 :: 2.671 HB3 :: 2.530 HG2 :: 2.327 HG3 :: 2.555 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.829 Ave N Shift Values>> N :: 120.67(3.48) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.41 R 0.06 HN Overlap>> 1.D5 1.D5 C Shift Assignments>> C :: 178.372 CA :: 58.181 CB :: 41.966 CG :: 27.012 CD1 :: 25.757 CD2 :: 24.797 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 :: 8.414 HA :: 4.120 HB2 :: 1.827 HB3 :: 1.541 HG :: 1.587 HD11 :: 0.844 HD12 :: 0.844 HD13 :: 0.844 HD21 :: 0.810 HD22 :: 0.810 HD23 :: 0.810 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 :: 120.602 Ave N Shift Values>> N :: 121.86(3.9) 1.R33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.4 G 0.08 K 0.04 C Shift Assignments>> C :: 178.524 CA :: 59.636 CB :: 30.356 CG :: 27.740 CD :: 43.440 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 :: 8.536 HA :: 3.836 HB2 :: 1.953 HB3 :: 1.953 HG2 :: 1.635 HG3 :: 1.696 HD2 :: 3.169 HD3 :: 3.248 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 :: 117.289 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.H34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 H 0.45 C Shift Assignments>> C :: 177.469 CA :: 59.459 CB :: 30.617 CD2 :: 120.466 CE1 :: 138.753 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 :: 7.976 HA :: 4.325 HB2 :: 3.346 HB3 :: 3.248 HD2 :: 6.918 HE1 :: 7.770 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 :: 119.061 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V35 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 :: 178.038 CA :: 66.004 CB :: 31.826 CG1 :: 23.252 CG2 :: 20.877 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 :: 8.110 HA :: 3.621 HB :: 2.097 HG11 :: 1.010 HG12 :: 1.010 HG13 :: 1.010 HG21 :: 0.565 HG22 :: 0.565 HG23 :: 0.565 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 :: 119.096 Ave N Shift Values>> N :: 121.14(4.54) 1.M36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.44 A 0.04 C Shift Assignments>> C :: 178.564 CA :: 57.248 CB :: 31.286 CG :: 32.885 CE :: 17.556 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 :: 8.369 HA :: 4.407 HB2 :: 2.180 HB3 :: 2.010 HG2 :: 2.617 HG3 :: 2.801 HE1 :: 2.088 HE2 :: 2.088 HE3 :: 2.088 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 :: 116.958 Ave N Shift Values>> N :: 120.09(3.57) 1.T37 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 :: 177.599 CA :: 65.499 CB :: 68.900 CG2 :: 21.212 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 :: 8.231 HA :: 4.196 HB :: 4.336 HG21 :: 1.254 HG22 :: 1.254 HG23 :: 1.254 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 :: 114.860 Ave N Shift Values>> N :: 115.42(4.75) 1.N38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.35 D 0.09 HN Overlap>> 1.A15 1.A15 C Shift Assignments>> C :: 176.409 CA :: 55.559 CB :: 38.187 CG :: 176.187 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 :: 7.980 HA :: 4.499 HB2 :: 2.811 HB3 :: 2.811 HD21 :: 7.448 HD22 :: 6.569 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 :: 121.903 ND2 :: 111.726 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.26 A 0.07 R 0.03 C Shift Assignments>> C :: 177.435 CA :: 55.245 CB :: 42.061 CG :: 26.389 CD1 :: 25.559 CD2 :: 22.319 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 :: 7.870 HA :: 4.356 HB2 :: 1.882 HB3 :: 1.755 HG :: 1.815 HD11 :: 0.891 HD12 :: 0.891 HD13 :: 0.891 HD21 :: 0.859 HD22 :: 0.859 HD23 :: 0.859 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 :: 119.012 Ave N Shift Values>> N :: 121.86(3.9) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 174.311 CA :: 45.346 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.887 HA2 :: 4.234 HA3 :: 3.759 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.077 Ave N Shift Values>> N :: 109.67(3.87) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.29 C 0.26 M 0.18 Q 0.16 K 0.08 C Shift Assignments>> C :: 175.471 CA :: 55.105 CB :: 30.463 CG :: 35.392 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 :: 7.870 HA :: 4.423 HB2 :: 1.982 HB3 :: 1.744 HG2 :: 2.248 HG3 :: 2.123 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 :: 120.161 Ave N Shift Values>> N :: 120.67(3.48) 1.K42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.48 C 0.34 R 0.16 C Shift Assignments>> C :: 175.654 CA :: 55.526 CB :: 32.110 CG :: 24.376 CD :: 28.937 CE :: 42.034 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 :: 8.544 HA :: 4.412 HB2 :: 1.798 HB3 :: 1.714 HG2 :: 1.407 HG3 :: 1.336 HD2 :: 1.668 HD3 :: 1.668 HE2 :: 2.986 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 :: 123.607 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 G 0.32 C 0.18 R 0.06 A 0.01 C Shift Assignments>> C :: 177.918 CA :: 54.047 CB :: 44.513 CG :: 27.297 CD1 :: 26.426 CD2 :: 23.741 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 :: 8.102 HA :: 4.769 HB2 :: 1.577 HB3 :: 1.494 HG :: 1.586 HD11 :: 0.819 HD12 :: 0.819 HD13 :: 0.819 HD21 :: 0.826 HD22 :: 0.826 HD23 :: 0.826 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 :: 124.530 Ave N Shift Values>> N :: 121.86(3.9) 1.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.83 C 0.16 C Shift Assignments>> C :: 175.420 CA :: 60.573 CB :: 71.063 CG2 :: 21.693 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 :: 9.153 HA :: 4.469 HB :: 4.748 HG21 :: 1.340 HG22 :: 1.340 HG23 :: 1.340 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 :: 114.468 Ave N Shift Values>> N :: 115.42(4.75) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.29 F 0.29 C 0.14 I 0.1 D 0.06 L 0.06 N 0.01 C Shift Assignments>> C :: 178.487 CA :: 57.842 CB :: 39.577 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 :: 8.869 HA :: 4.220 HB2 :: 2.733 HB3 :: 2.584 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 :: 120.926 Ave N Shift Values>> N :: 120.65(3.86) 1.E46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.28 I 0.27 K 0.04 Q 0.01 C Shift Assignments>> C :: 179.054 CA :: 59.756 CB :: 28.990 CG :: 36.623 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 :: 8.649 HA :: 4.098 HB2 :: 2.046 HB3 :: 1.953 HG2 :: 2.330 HG3 :: 2.385 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 :: 118.941 Ave N Shift Values>> N :: 120.67(3.48) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 E 0.25 I 0.18 M 0.02 C Shift Assignments>> C :: 179.876 CA :: 59.139 CB :: 30.335 CG :: 37.771 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 :: 7.747 HA :: 4.002 HB2 :: 2.390 HB3 :: 1.944 HG2 :: 2.362 HG3 :: 2.267 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 :: 120.385 Ave N Shift Values>> N :: 120.67(3.48) 1.V48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.85 C 0.14 C Shift Assignments>> C :: 177.106 CA :: 66.804 CB :: 31.295 CG1 :: 23.628 CG2 :: 22.117 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 :: 8.080 HA :: 3.577 HB :: 2.234 HG11 :: 0.964 HG12 :: 0.964 HG13 :: 0.964 HG21 :: 1.010 HG22 :: 1.010 HG23 :: 1.010 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 :: 121.064 Ave N Shift Values>> N :: 121.14(4.54) 1.D49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.24 L 0.11 C 0.11 D 0.11 I 0.05 K 0.05 N 0.02 HN Overlap>> 1.E50 1.E50 C Shift Assignments>> C :: 179.089 CA :: 57.410 CB :: 40.366 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 :: 7.988 HA :: 4.309 HB2 :: 2.746 HB3 :: 2.615 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 :: 119.192 Ave N Shift Values>> N :: 120.65(3.86) 1.E50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.34 I 0.11 K 0.1 Q 0.07 M 0.02 HN Overlap>> 1.D49 1.D49 C Shift Assignments>> C :: 177.915 CA :: 59.047 CB :: 29.401 CG :: 35.872 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 :: 8.009 HA :: 3.977 HB2 :: 2.106 HB3 :: 2.064 HG2 :: 2.348 HG3 :: 2.283 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.266 Ave N Shift Values>> N :: 120.67(3.48) 1.M51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 M 0.41 C Shift Assignments>> C :: 178.527 CA :: 59.389 CB :: 32.793 CG :: 32.494 CE :: 17.259 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 :: 7.766 HA :: 4.012 HB2 :: 2.238 HB3 :: 1.984 HG2 :: 2.745 HG3 :: 2.394 HE1 :: 2.042 HE2 :: 2.042 HE3 :: 2.042 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 :: 119.430 Ave N Shift Values>> N :: 120.09(3.57) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 C 0.48 C Shift Assignments>> C :: 177.241 CA :: 63.279 CB :: 36.111 CG1 :: 27.726 CG2 :: 16.288 CD1 :: 10.327 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 :: 7.808 HA :: 3.408 HB :: 2.098 HG12 :: 1.457 HG13 :: 1.317 HG21 :: 0.697 HG22 :: 0.697 HG23 :: 0.697 HD11 :: 0.656 HD12 :: 0.656 HD13 :: 0.656 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 :: 117.664 Ave N Shift Values>> N :: 121.46(4.28) 1.R53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.42 G 0.06 K 0.04 C Shift Assignments>> C :: 178.976 CA :: 59.407 CB :: 29.974 CG :: 27.651 CD :: 43.308 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 :: 8.117 HA :: 3.978 HB2 :: 1.857 HB3 :: 1.896 HG2 :: 1.616 HG3 :: 1.757 HD2 :: 3.206 HD3 :: 3.206 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 :: 117.761 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.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.37 I 0.09 K 0.06 M 0.03 Q 0.03 C Shift Assignments>> C :: 177.248 CA :: 58.410 CB :: 29.825 CG :: 36.397 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 :: 7.857 HA :: 3.965 HB2 :: 2.033 HB3 :: 2.033 HG2 :: 2.459 HG3 :: 2.305 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 :: 115.983 Ave N Shift Values>> N :: 120.67(3.48) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 M 0.03 C 0.02 L 0.01 C Shift Assignments>> C :: 177.263 CA :: 51.648 CB :: 19.983 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.279 HA :: 4.277 HB1 :: 1.030 HB2 :: 1.030 HB3 :: 1.030 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.189 Ave N Shift Values>> N :: 123.23(3.54) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.22 L 0.15 F 0.09 Y 0.08 C 0.06 K 0.02 C Shift Assignments>> C :: 175.931 CA :: 53.911 CB :: 40.346 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 :: 7.863 HA :: 4.477 HB2 :: 2.829 HB3 :: 2.412 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 :: 117.241 Ave N Shift Values>> N :: 120.65(3.86) 1.I57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.79 C 0.2 C Shift Assignments>> C :: 177.850 CA :: 63.188 CB :: 38.419 CG1 :: 27.693 CG2 :: 17.139 CD1 :: 12.212 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 :: 8.239 HA :: 3.915 HB :: 2.008 HG12 :: 1.709 HG13 :: 1.336 HG21 :: 0.949 HG22 :: 0.949 HG23 :: 0.949 HD11 :: 0.902 HD12 :: 0.902 HD13 :: 0.902 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 :: 127.567 Ave N Shift Values>> N :: 121.46(4.28) 1.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.33 D 0.28 L 0.1 F 0.09 Y 0.08 C 0.07 C Shift Assignments>> C :: 178.193 CA :: 53.766 CB :: 39.722 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 :: 8.354 HA :: 4.529 HB2 :: 3.085 HB3 :: 2.668 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 :: 116.662 Ave N Shift Values>> N :: 120.65(3.86) 1.G59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 C 0.08 L 0.04 A 0.01 C Shift Assignments>> C :: 175.258 CA :: 47.308 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.656 HA2 :: 3.982 HA3 :: 3.812 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.627 Ave N Shift Values>> N :: 109.67(3.87) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.32 D 0.3 L 0.11 F 0.08 Y 0.07 C 0.07 C Shift Assignments>> C :: 177.439 CA :: 53.545 CB :: 39.925 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 :: 8.371 HA :: 4.466 HB2 :: 2.954 HB3 :: 2.517 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 :: 120.761 Ave N Shift Values>> N :: 120.65(3.86) 1.G61 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 :: 172.688 CA :: 45.582 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.246 HA2 :: 4.041 HA3 :: 3.413 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.696 Ave N Shift Values>> N :: 109.67(3.87) 1.Q62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 Q 0.34 N 0.01 C Shift Assignments>> C :: 174.878 CA :: 52.985 CB :: 32.318 CG :: 33.127 CD :: 178.695 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 :: 7.959 HA :: 4.906 HB2 :: 1.991 HB3 :: 1.724 HG2 :: 1.927 HG3 :: 1.964 HE21 :: 6.507 HE22 :: 5.929 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 :: 115.247 NE2 :: 108.565 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 C 0.4 C Shift Assignments>> C :: 175.848 CA :: 61.439 CB :: 33.643 CG1 :: 22.350 CG2 :: 21.788 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 :: 9.123 HA :: 5.159 HB :: 2.211 HG11 :: 0.843 HG12 :: 0.843 HG13 :: 0.843 HG21 :: 1.252 HG22 :: 1.252 HG23 :: 1.252 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 :: 125.487 Ave N Shift Values>> N :: 121.14(4.54) 1.N64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.83 C 0.14 D 0.02 C Shift Assignments>> C :: 174.784 CA :: 50.986 CB :: 38.216 CG :: 175.073 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 :: 9.574 HA :: 5.330 HB2 :: 3.231 HB3 :: 3.096 HD21 :: 7.213 HD22 :: 6.877 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 :: 129.030 ND2 :: 108.617 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.58 C 0.41 C Shift Assignments>> C :: 176.071 CA :: 62.470 CB :: 37.646 CD1 :: 132.311 CE1 :: 117.814 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 :: 8.411 HA :: 3.398 HB2 :: 2.405 HB3 :: 2.059 HD1 :: 6.289 HD2 :: 6.289 HE1 :: 6.526 HE2 :: 6.526 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 118.692 Ave N Shift Values>> N :: 120.52(4.2) 1.E66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.38 C 0.37 E 0.21 K 0.02 C Shift Assignments>> C :: 180.342 CA :: 60.163 CB :: 28.753 CG :: 37.000 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 :: 8.105 HA :: 3.693 HB2 :: 2.093 HB3 :: 1.982 HG2 :: 2.302 HG3 :: 2.353 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 :: 118.472 Ave N Shift Values>> N :: 120.67(3.48) 1.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.36 I 0.16 K 0.03 M 0.01 Q 0.01 C Shift Assignments>> C :: 179.422 CA :: 58.625 CB :: 29.649 CG :: 37.005 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 :: 8.812 HA :: 4.005 HB2 :: 2.565 HB3 :: 2.405 HG2 :: 2.929 HG3 :: 2.396 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.703 Ave N Shift Values>> N :: 120.67(3.48) 1.F68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.46 Y 0.37 C 0.16 C Shift Assignments>> C :: 176.935 CA :: 61.991 CB :: 40.011 CD1 :: 131.636 CE1 :: 131.749 CZ :: 129.470 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 :: 8.880 HA :: 3.966 HB2 :: 3.412 HB3 :: 3.234 HD1 :: 6.996 HD2 :: 6.996 HE1 :: 7.363 HE2 :: 7.363 HZ :: 7.212 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 :: 123.869 Ave N Shift Values>> N :: 120.45(4.18) 1.V69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 179.218 CA :: 66.683 CB :: 31.499 CG1 :: 22.697 CG2 :: 21.123 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 :: 8.698 HA :: 3.227 HB :: 1.824 HG11 :: 0.524 HG12 :: 0.524 HG13 :: 0.524 HG21 :: 0.761 HG22 :: 0.761 HG23 :: 0.761 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 :: 119.073 Ave N Shift Values>> N :: 121.14(4.54) 1.Q70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 Q 0.44 E 0.05 C Shift Assignments>> C :: 177.622 CA :: 58.776 CB :: 28.305 CG :: 33.890 CD :: 179.530 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 :: 7.854 HA :: 3.892 HB2 :: 2.095 HB3 :: 2.057 HG2 :: 2.362 HG3 :: 2.414 HE21 :: 7.380 HE22 :: 6.773 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 :: 118.607 NE2 :: 111.437 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 H 0.45 C Shift Assignments>> C :: 176.905 CA :: 58.719 CB :: 30.736 CD2 :: 120.465 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 :: 7.965 HA :: 4.428 HB2 :: 3.195 HB3 :: 3.078 HD2 :: 6.668 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 :: 117.051 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.37 A 0.12 C Shift Assignments>> C :: 177.301 CA :: 55.741 CB :: 32.067 CG :: 32.068 CE :: 17.147 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 :: 8.082 HA :: 4.203 HB2 :: 1.852 HB3 :: 1.708 HG2 :: 1.791 HG3 :: 2.043 HE1 :: 1.910 HE2 :: 1.910 HE3 :: 1.910 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 :: 114.813 Ave N Shift Values>> N :: 120.09(3.57) 1.T73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.192 CA :: 62.140 CB :: 69.897 CG2 :: 21.263 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 :: 7.546 HA :: 4.286 HB :: 4.236 HG21 :: 1.135 HG22 :: 1.135 HG23 :: 1.135 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 :: 109.725 Ave N Shift Values>> N :: 115.42(4.75) 1.A74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 M 0.13 C 0.01 C Shift Assignments>> C :: 176.592 CA :: 52.647 CB :: 18.864 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.627 HA :: 4.294 HB1 :: 1.375 HB2 :: 1.375 HB3 :: 1.375 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.036 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 0.45 C 0.42 R 0.11 C Shift Assignments>> CA :: 57.319 CB :: 33.424 CG :: 24.438 CD :: 28.805 CE :: 42.143 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 :: 7.680 HA :: 4.096 HB2 :: 1.648 HB3 :: 1.774 HG2 :: 1.340 HG3 :: 1.340 HD2 :: 1.603 HD3 :: 1.603 HE2 :: 2.946 HE3 :: 2.946 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 125.492 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.CA1 Overall Status: Residue type CA not supported. ########################################################################### Overall Results: #Consistent: 73 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 75 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 75 #Suspicious: 0 C Shift Results: #Consistent: 319 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 510 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 78 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D20 HB3 = 1.358(S), Expected = 2.66, Std = 0.2800, ChiSquare = 3.3194e-06 1.G25 H = 10.678(S), Expected = 8.33, Std = 0.6500, ChiSquare = 3.0348e-04