Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.A1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 M 0.05 C 0.01 C Shift Assignments>> C :: 174.832 CA :: 51.980 CB :: 19.609 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.491 HA :: 4.065 HB1 :: 1.522 HB2 :: 1.522 HB3 :: 1.522 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.544 Ave N Shift Values>> N :: 123.23(3.54) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.23 K 0.14 F 0.1 Y 0.07 N 0.07 C 0.05 R 0.02 C Shift Assignments>> C :: 175.705 CA :: 54.686 CB :: 41.370 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 :: 8.322 HA :: 4.647 HB2 :: 2.715 HB3 :: 2.590 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 :: 118.716 Ave N Shift Values>> N :: 120.65(3.86) 1.Q3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.32 K 0.24 C 0.23 M 0.11 E 0.06 R 0.01 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> C :: 175.676 CA :: 55.448 CB :: 29.806 CG :: 33.709 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.311 HA :: 4.406 HB2 :: 2.000 HB3 :: 2.126 HG2 :: 2.374 HE21 :: 7.418 HE22 :: 6.849 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 120.824 NE2 :: 113.066 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.21 R 0.13 G 0.11 A 0.01 C Shift Assignments>> C :: 177.647 CA :: 54.391 CB :: 43.544 CG :: 26.784 CD1 :: 26.739 CD2 :: 23.733 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 :: 8.253 HA :: 4.701 HB2 :: 1.758 HB3 :: 1.540 HG :: 1.745 HD11 :: 0.966 HD12 :: 0.966 HD13 :: 0.966 HD21 :: 0.944 HD22 :: 0.944 HD23 :: 0.944 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 :: 124.164 Ave N Shift Values>> N :: 121.86(3.9) 1.T5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 HN Overlap>> 1.T44 1.T44 C Shift Assignments>> C :: 175.555 CA :: 60.344 CB :: 71.178 CG2 :: 21.522 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 :: 8.693 HA :: 4.498 HB :: 4.799 HG21 :: 1.364 HG22 :: 1.364 HG23 :: 1.364 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 :: 114.208 Ave N Shift Values>> N :: 115.42(4.75) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 I 0.28 E 0.27 K 0.04 Q 0.01 C Shift Assignments>> C :: 179.478 CA :: 60.035 CB :: 29.080 CG :: 36.547 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 :: 9.018 HA :: 4.004 HB2 :: 2.084 HB3 :: 2.084 HG2 :: 2.366 HG3 :: 2.426 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.739 Ave N Shift Values>> N :: 120.67(3.48) 1.E7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 I 0.29 E 0.26 K 0.03 C Shift Assignments>> C :: 179.166 CA :: 59.958 CB :: 29.100 CG :: 36.782 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 :: 8.732 HA :: 4.092 HB2 :: 2.083 HB3 :: 1.975 HG2 :: 2.394 HG3 :: 2.310 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 :: 120.666 Ave N Shift Values>> N :: 120.67(3.48) 1.Q8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.22 Q 0.19 K 0.18 I 0.04 M 0.02 R 0.01 HN Overlap>> 1.K30 1.K30 C Shift Assignments>> C :: 178.309 CA :: 58.673 CB :: 29.277 CG :: 34.894 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 :: 7.745 HA :: 3.906 HB2 :: 2.389 HB3 :: 1.725 HG2 :: 2.325 HG3 :: 2.371 HE21 :: 7.450 HE22 :: 6.765 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 121.453 NE2 :: 112.937 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 C 0.12 HN Overlap>> 1.Q3 1.N97 1.Q3 1.N97 C Shift Assignments>> C :: 177.785 CA :: 66.237 CB :: 37.856 CG1 :: 30.125 CG2 :: 17.354 CD1 :: 12.921 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 :: 8.387 HA :: 3.734 HB :: 1.983 HG12 :: 1.119 HG13 :: 1.846 HG21 :: 1.144 HG22 :: 1.144 HG23 :: 1.144 HD11 :: 0.889 HD12 :: 0.889 HD13 :: 0.889 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 :: 120.764 Ave N Shift Values>> N :: 121.46(4.28) 1.A10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.62 A 0.29 I 0.05 C 0.02 C Shift Assignments>> C :: 180.968 CA :: 55.458 CB :: 17.823 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.018 HA :: 4.152 HB1 :: 1.557 HB2 :: 1.557 HB3 :: 1.557 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.508 Ave N Shift Values>> N :: 123.23(3.54) 1.E11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.32 I 0.17 K 0.08 Q 0.04 M 0.01 HN Overlap>> 1.M124 1.M124 1.E104 1.E104 C Shift Assignments>> C :: 180.490 CA :: 59.397 CB :: 29.164 CG :: 36.094 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 :: 7.806 HA :: 4.175 HB2 :: 2.081 HB3 :: 1.951 HG2 :: 2.172 HG3 :: 2.406 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 :: 120.816 Ave N Shift Values>> N :: 120.67(3.48) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.4 C 0.34 Y 0.24 C Shift Assignments>> C :: 178.666 CA :: 59.251 CB :: 37.897 CD1 :: 130.531 CE1 :: 131.508 CZ :: 130.044 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 :: 8.581 HA :: 5.046 HB2 :: 3.492 HB3 :: 3.492 HD1 :: 7.204 HD2 :: 7.204 HE1 :: 7.278 HE2 :: 7.278 HZ :: 7.263 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.235 Ave N Shift Values>> N :: 120.45(4.18) 1.K13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.42 R 0.09 C Shift Assignments>> C :: 179.368 CA :: 60.117 CB :: 31.956 CG :: 25.413 CD :: 28.756 CE :: 41.835 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.198 HA :: 4.036 HB2 :: 1.950 HB3 :: 1.950 HG2 :: 1.087 HG3 :: 1.219 HD2 :: 1.401 HD3 :: 1.285 HE2 :: 2.620 HE3 :: 2.646 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.619 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.32 I 0.19 K 0.07 Q 0.03 HN Overlap>> 1.E114 1.E114 C Shift Assignments>> C :: 179.384 CA :: 59.371 CB :: 29.012 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 :: 7.850 HA :: 4.168 HB2 :: 2.219 HG2 :: 2.323 HG3 :: 2.434 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.620 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 0.36 I 0.04 C 0.02 C Shift Assignments>> C :: 178.937 CA :: 55.252 CB :: 18.094 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.014 HA :: 4.292 HB1 :: 1.963 HB2 :: 1.963 HB3 :: 1.963 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.683 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 0.49 Y 0.33 C 0.17 C Shift Assignments>> C :: 177.118 CA :: 62.067 CB :: 39.663 CD1 :: 132.040 CE1 :: 131.139 CZ :: 129.730 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 :: 8.818 HA :: 3.314 HB2 :: 2.982 HB3 :: 3.217 HD1 :: 6.632 HD2 :: 6.632 HE1 :: 7.035 HE2 :: 7.035 HZ :: 7.248 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 :: 120.314 Ave N Shift Values>> N :: 120.45(4.18) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.283 CA :: 61.504 CB :: 63.283 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.945 HA :: 4.173 HB2 :: 4.046 HB3 :: 4.061 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 :: 113.366 Ave N Shift Values>> N :: 116.28(3.52) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.36 C Shift Assignments>> C :: 178.213 CA :: 57.107 CB :: 41.579 CG :: 26.603 CD1 :: 24.224 CD2 :: 23.955 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 :: 7.489 HA :: 4.018 HB2 :: 1.707 HB3 :: 1.573 HG :: 1.459 HD11 :: 0.846 HD12 :: 0.846 HD13 :: 0.846 HD21 :: 0.738 HD22 :: 0.738 HD23 :: 0.738 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 :: 122.302 Ave N Shift Values>> N :: 121.86(3.9) 1.F19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.44 Y 0.37 C 0.18 C Shift Assignments>> C :: 176.496 CA :: 59.310 CB :: 40.448 CD1 :: 132.051 CE1 :: 131.227 CZ :: 130.192 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 :: 7.408 HA :: 4.326 HB2 :: 2.772 HB3 :: 2.645 HD1 :: 7.338 HD2 :: 7.338 HE1 :: 7.408 HE2 :: 7.408 HZ :: 7.356 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 :: 116.467 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 0.6 D 0.15 C 0.08 F 0.05 Y 0.04 L 0.03 C Shift Assignments>> C :: 177.236 CA :: 52.337 CB :: 38.752 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 :: 7.787 HA :: 4.602 HB2 :: 1.599(S) HB3 :: 2.471 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 :: 119.466 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 0.42 K 0.41 R 0.15 C Shift Assignments>> C :: 178.110 CA :: 58.550 CB :: 32.680 CG :: 24.528 CD :: 28.425 CE :: 42.073 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 :: 7.719 HA :: 3.997 HB2 :: 1.901 HB3 :: 1.922 HG2 :: 1.529 HG3 :: 1.594 HD3 :: 1.743 HE2 :: 3.058 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 :: 125.644 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 0.44 D 0.27 L 0.08 C 0.06 F 0.06 Y 0.05 C Shift Assignments>> C :: 177.690 CA :: 52.744 CB :: 39.649 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 :: 8.142 HA :: 4.606 HB2 :: 3.064 HB3 :: 2.639 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 :: 115.145 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 0.84 C 0.07 L 0.04 A 0.01 HN Overlap>> 1.T62 1.T62 C Shift Assignments>> C :: 175.131 CA :: 47.213 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.679 HA2 :: 3.873 HA3 :: 3.873 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.387 Ave N Shift Values>> N :: 109.67(3.87) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.23 L 0.15 F 0.09 Y 0.07 C 0.06 K 0.02 C Shift Assignments>> C :: 177.461 CA :: 53.780 CB :: 40.392 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 :: 8.378 HA :: 4.541 HB2 :: 3.070 HB3 :: 2.491 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 :: 121.715 Ave N Shift Values>> N :: 120.65(3.86) 1.G25 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.714 CA :: 45.510 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.622(S) HA2 :: 3.716 HA3 :: 4.378 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.478 Ave N Shift Values>> N :: 109.67(3.87) 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.62 C 0.37 C Shift Assignments>> C :: 172.906 CA :: 59.951 CB :: 72.592 CG2 :: 21.453 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 :: 8.135 HA :: 5.292 HB :: 3.893 HG21 :: 1.068 HG22 :: 1.068 HG23 :: 1.068 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 :: 113.845 Ave N Shift Values>> N :: 115.42(4.75) 1.I27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 176.062 CA :: 60.183 CB :: 39.526 CG1 :: 26.850 CG2 :: 17.427 CD1 :: 14.735 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 :: 9.719 HA :: 5.035 HB :: 1.890 HG12 :: 0.476 HG13 :: 1.156 HG21 :: 0.839 HG22 :: 0.839 HG23 :: 0.839 HD11 :: 0.288 HD12 :: 0.288 HD13 :: 0.288 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 :: 127.738 Ave N Shift Values>> N :: 121.46(4.28) 1.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.65 C 0.34 C Shift Assignments>> C :: 176.541 CA :: 59.846 CB :: 72.142 CG2 :: 21.933 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 :: 8.594 HA :: 4.832 HB :: 4.810 HG21 :: 1.344 HG22 :: 1.344 HG23 :: 1.344 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 :: 117.654 Ave N Shift Values>> N :: 115.42(4.75) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 176.981 CA :: 66.611 CB :: 68.019 CG2 :: 23.157 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 :: 8.952 HA :: 3.821 HB :: 4.239 HG21 :: 1.300 HG22 :: 1.300 HG23 :: 1.300 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 :: 114.260 Ave N Shift Values>> N :: 115.42(4.75) 1.K30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 K 0.44 R 0.1 HN Overlap>> 1.Q8 1.Q8 C Shift Assignments>> C :: 179.787 CA :: 59.196 CB :: 32.321 CG :: 24.934 CD :: 29.030 CE :: 42.047 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 :: 7.764 HA :: 4.166 HB2 :: 1.904 HB3 :: 1.848 HG2 :: 1.451 HG3 :: 1.532 HD3 :: 1.718 HE2 :: 3.025 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 :: 121.487 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 I 0.22 E 0.22 M 0.01 K 0.01 C Shift Assignments>> C :: 178.850 CA :: 58.888 CB :: 29.974 CG :: 37.954 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 :: 7.631 HA :: 4.138 HB2 :: 2.426 HB3 :: 2.514 HG2 :: 2.378 HG3 :: 2.488 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.241 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 0.49 C 0.41 R 0.07 G 0.02 C Shift Assignments>> C :: 178.879 CA :: 57.959 CB :: 42.461 CG :: 26.514 CD1 :: 23.578 CD2 :: 25.782 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 :: 8.642 HA :: 4.059 HB2 :: 1.561 HB3 :: 1.907 HG :: 1.636 HD11 :: 0.899 HD12 :: 0.899 HD13 :: 0.899 HD21 :: 0.848 HD22 :: 0.848 HD23 :: 0.848 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.866 Ave N Shift Values>> N :: 121.86(3.9) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.4 G 0.27 A 0.14 C 0.08 N 0.05 D 0.01 L 0.01 C Shift Assignments>> C :: 175.312 CA :: 48.298 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.528 HA2 :: 3.605 HA3 :: 4.014 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.736 Ave N Shift Values>> N :: 109.67(3.87) 1.T34 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 :: 177.108 CA :: 66.699 CB :: 68.611 CG2 :: 21.919 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 :: 7.822 HA :: 3.950 HB :: 4.325 HG21 :: 1.316 HG22 :: 1.316 HG23 :: 1.316 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 :: 119.011 Ave N Shift Values>> N :: 115.42(4.75) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 179.132 CA :: 66.169 CB :: 31.265 CG1 :: 20.663 CG2 :: 22.612 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 :: 7.701 HA :: 3.370 HB :: 2.012 HG11 :: 0.460 HG12 :: 0.460 HG13 :: 0.460 HG21 :: 0.675 HG22 :: 0.675 HG23 :: 0.675 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 :: 123.556 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 0.61 M 0.37 C Shift Assignments>> C :: 179.136 CA :: 59.036 CB :: 31.316 CG :: 32.880 CE :: 17.407 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 :: 8.421 HA :: 4.144 HB2 :: 2.067 HB3 :: 1.880 HG2 :: 2.624 HG3 :: 2.720 HE1 :: 1.994 HE2 :: 1.994 HE3 :: 1.994 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 :: 119.404 Ave N Shift Values>> N :: 120.09(3.57) 1.R37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 R 0.26 K 0.1 G 0.09 C Shift Assignments>> C :: 181.159 CA :: 59.123 CB :: 30.408 CG :: 29.105 CD :: 43.452 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 :: 8.398 HA :: 4.804 HB3 :: 1.945 HG3 :: 1.936 HD2 :: 3.180 HD3 :: 3.329 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 :: 120.378 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.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.H107 1.I53 1.V108 1.H107 1.I53 1.V108 C Shift Assignments>> C :: 174.950 CA :: 61.563 CB :: 62.877 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.975 HA :: 4.440 HB2 :: 4.182 HB3 :: 4.131 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 :: 120.016 Ave N Shift Values>> N :: 116.28(3.52) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 C 0.22 A 0.1 R 0.02 C Shift Assignments>> C :: 177.526 CA :: 54.567 CB :: 42.025 CG :: 26.168 CD1 :: 25.670 CD2 :: 22.413 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 :: 7.430 HA :: 4.538 HB2 :: 1.919 HB3 :: 1.841 HG :: 1.848 HD11 :: 0.873 HD12 :: 0.873 HD13 :: 0.873 HD21 :: 0.898 HD22 :: 0.898 HD23 :: 0.898 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.890 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 0.86 L 0.08 C 0.02 HN Overlap>> 1.G113 1.G113 C Shift Assignments>> C :: 174.404 CA :: 45.577 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.897 HA2 :: 3.820 HA3 :: 4.298 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.111 Ave N Shift Values>> N :: 109.67(3.87) 1.Q41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 M 0.26 C 0.23 K 0.12 E 0.06 HN Overlap>> 1.M76 1.M76 C Shift Assignments>> C :: 174.145 CA :: 54.508 CB :: 30.577 CG :: 33.822 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 :: 7.843 HA :: 4.514 HB2 :: 1.679 HB3 :: 2.148 HG2 :: 2.272 HG3 :: 2.241 HE21 :: 7.340 HE22 :: 6.702 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.736 NE2 :: 112.685 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 D 0.18 C 0.07 L 0.04 F 0.03 Y 0.03 C Shift Assignments>> C :: 171.981 CA :: 51.184 CB :: 39.212 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 :: 8.679 HA :: 5.189 HB2 :: 2.551 HB3 :: 2.823 HD21 :: 7.515 HD22 :: 6.723 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 :: 117.750 ND2 :: 113.692 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.67 C 0.32 C Shift Assignments>> C :: 177.829 CA :: 62.425 CB :: 31.953 CG :: 27.423 CD :: 49.890 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 :: 4.780 HB2 :: 1.977 HB3 :: 2.244 HG2 :: 1.972 HG3 :: 1.944 HD2 :: 3.636 HD3 :: 3.341 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.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.18 HN Overlap>> 1.T5 1.T5 C Shift Assignments>> C :: 175.237 CA :: 60.556 CB :: 71.138 CG2 :: 21.917 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 :: 8.718 HA :: 4.473 HB :: 4.743 HG21 :: 1.390 HG22 :: 1.390 HG23 :: 1.390 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 :: 114.188 Ave N Shift Values>> N :: 115.42(4.75) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 I 0.29 E 0.26 K 0.04 Q 0.01 C Shift Assignments>> C :: 179.019 CA :: 60.174 CB :: 29.113 CG :: 36.542 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 :: 8.814 HA :: 4.003 HB2 :: 2.075 HB3 :: 2.075 HG2 :: 2.371 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.864 Ave N Shift Values>> N :: 120.67(3.48) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.45 I 0.02 C 0.02 C Shift Assignments>> C :: 180.163 CA :: 54.983 CB :: 18.318 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.243 HA :: 4.126 HB1 :: 1.432 HB2 :: 1.432 HB3 :: 1.432 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.947 Ave N Shift Values>> N :: 123.23(3.54) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 E 0.31 I 0.19 K 0.02 M 0.01 HN Overlap>> 1.K75 1.K75 C Shift Assignments>> C :: 180.162 CA :: 58.932 CB :: 29.859 CG :: 37.357 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 :: 7.680 HA :: 4.062 HB2 :: 2.329 HB3 :: 1.935 HG2 :: 2.330 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 :: 119.765 Ave N Shift Values>> N :: 120.67(3.48) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.38 R 0.06 G 0.01 C Shift Assignments>> C :: 178.455 CA :: 57.922 CB :: 42.235 CG :: 26.927 CD1 :: 25.532 CD2 :: 23.703 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 :: 8.187 HA :: 4.096 HB2 :: 2.026 HB3 :: 1.390 HG :: 1.772 HD11 :: 0.889 HD12 :: 0.889 HD13 :: 0.889 HD21 :: 0.847 HD22 :: 0.847 HD23 :: 0.847 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.649 Ave N Shift Values>> N :: 121.86(3.9) 1.Q49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 Q 0.24 K 0.21 R 0.08 E 0.06 I 0.03 M 0.01 C Shift Assignments>> C :: 178.635 CA :: 58.768 CB :: 27.991 CG :: 33.978 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.076 HA :: 3.965 HB2 :: 2.239 HB3 :: 2.185 HG2 :: 2.481 HG3 :: 2.524 HE21 :: 7.529 HE22 :: 6.829 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 :: 118.893 NE2 :: 113.984 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.26 Y 0.23 L 0.12 D 0.11 C 0.11 I 0.05 K 0.05 N 0.02 HN Overlap>> 1.L112 1.L112 C Shift Assignments>> C :: 178.742 CA :: 57.310 CB :: 40.396 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 :: 7.928 HA :: 4.485 HB2 :: 2.778 HB3 :: 2.648 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 :: 120.377 Ave N Shift Values>> N :: 120.65(3.86) 1.M51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 M 0.42 C Shift Assignments>> C :: 178.315 CA :: 59.128 CB :: 33.108 CG :: 32.585 CE :: 17.009 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 :: 7.882 HA :: 4.103 HB2 :: 2.324 HB3 :: 2.034 HG2 :: 2.577 HG3 :: 2.790 HE1 :: 2.090 HE2 :: 2.090 HE3 :: 2.090 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.565 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 0.85 C 0.14 C Shift Assignments>> C :: 177.526 CA :: 64.886 CB :: 37.436 CG1 :: 29.046 CG2 :: 16.592 CD1 :: 12.986 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 :: 7.690 HA :: 3.593 HB :: 2.012 HG12 :: 1.084 HG13 :: 1.691 HG21 :: 0.785 HG22 :: 0.785 HG23 :: 0.785 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 :: 118.866 Ave N Shift Values>> N :: 121.46(4.28) 1.I53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 C 0.15 HN Overlap>> 1.H107 1.H107 1.S38 1.S38 C Shift Assignments>> C :: 178.254 CA :: 64.603 CB :: 37.899 CG1 :: 29.360 CG2 :: 17.275 CD1 :: 13.191 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 :: 7.991 HA :: 3.791 HB :: 1.968 HG12 :: 1.759 HG13 :: 1.313 HG21 :: 0.970 HG22 :: 0.970 HG23 :: 0.970 HD11 :: 0.941 HD12 :: 0.941 HD13 :: 0.941 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 :: 120.121 Ave N Shift Values>> N :: 121.46(4.28) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.38 I 0.08 M 0.05 K 0.04 Q 0.03 HN Overlap>> 1.R74 1.R74 C Shift Assignments>> C :: 177.816 CA :: 58.887 CB :: 30.276 CG :: 36.301 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 :: 7.454 HA :: 4.033 HB2 :: 2.132 HB3 :: 2.047 HG2 :: 2.399 HG3 :: 2.224 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.774 Ave N Shift Values>> N :: 120.67(3.48) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 176.103 CA :: 61.338 CB :: 32.756 CG1 :: 21.751 CG2 :: 19.886 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 :: 7.382 HA :: 4.417 HB :: 2.341 HG11 :: 0.876 HG12 :: 0.876 HG13 :: 0.876 HG21 :: 0.953 HG22 :: 0.953 HG23 :: 0.953 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 :: 110.702 Ave N Shift Values>> N :: 121.14(4.54) 1.D56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.32 D 0.29 L 0.11 F 0.09 Y 0.08 C 0.07 C Shift Assignments>> C :: 176.538 CA :: 53.657 CB :: 39.837 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 :: 7.910 HA :: 4.695 HB2 :: 2.493 HB3 :: 2.811 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 :: 122.823 Ave N Shift Values>> N :: 120.65(3.86) 1.A57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.7 M 0.21 C 0.04 L 0.01 C Shift Assignments>> C :: 178.755 CA :: 54.386 CB :: 19.408 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.402 HA :: 4.216 HB1 :: 1.562 HB2 :: 1.562 HB3 :: 1.562 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 132.959 Ave N Shift Values>> N :: 123.23(3.54) 1.D58 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 :: 177.896 CA :: 52.683 CB :: 39.560 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 :: 8.192 HA :: 4.657 HB2 :: 3.072 HB3 :: 2.692 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 :: 114.936 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 0.07 L 0.04 A 0.01 C Shift Assignments>> C :: 175.035 CA :: 47.208 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.606 HA2 :: 3.822 HA3 :: 3.926 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.619 Ave N Shift Values>> N :: 109.67(3.87) 1.N60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.62 C 0.13 D 0.07 Y 0.05 F 0.04 E 0.02 M 0.02 L 0.01 HN Overlap>> 1.R126 1.R126 C Shift Assignments>> C :: 176.850 CA :: 52.590 CB :: 37.692 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 :: 8.114 HA :: 4.657 HB2 :: 3.326 HB3 :: 2.684 HD21 :: 7.730 HD22 :: 7.028 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 :: 119.731 ND2 :: 116.915 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G61 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 173.300 CA :: 45.650 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.658(S) HA2 :: 3.483 HA3 :: 4.216 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.904 Ave N Shift Values>> N :: 109.67(3.87) 1.T62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.64 C 0.35 HN Overlap>> 1.G23 1.G96 1.G23 1.G96 C Shift Assignments>> C :: 173.050 CA :: 59.547 CB :: 71.767 CG2 :: 22.241 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 :: 7.703 HA :: 4.752 HB :: 4.035 HG21 :: 1.118 HG22 :: 1.118 HG23 :: 1.118 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 :: 110.430 Ave N Shift Values>> N :: 115.42(4.75) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 HN Overlap>> 1.F141 1.F141 C Shift Assignments>> C :: 175.440 CA :: 59.941 CB :: 39.350 CG1 :: 27.299 CG2 :: 18.084 CD1 :: 13.582 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 :: 9.027 HA :: 5.171 HB :: 2.114 HG12 :: 1.037 HG13 :: 1.527 HG21 :: 1.219 HG22 :: 1.219 HG23 :: 1.219 HD11 :: 0.815 HD12 :: 0.815 HD13 :: 0.815 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 :: 125.890 Ave N Shift Values>> N :: 121.46(4.28) 1.D64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.78 N 0.1 C 0.07 G 0.03 C Shift Assignments>> C :: 176.328 CA :: 52.157 CB :: 42.247 CG :: 178.787 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 :: 8.851 HA :: 5.361 HB2 :: 3.112 HB3 :: 2.846 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 :: 129.499 Ave N Shift Values>> N :: 120.65(3.86) 1.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 F 0.28 Y 0.18 C Shift Assignments>> C :: 173.488 CA :: 63.614 CB :: 35.960 CD1 :: 132.000 CE1 :: 130.794 CZ :: 129.746 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 :: 8.925 HA :: 4.015 HB2 :: 2.190 HB3 :: 2.861 HD1 :: 6.765 HD2 :: 6.765 HE1 :: 7.226 HE2 :: 7.226 HZ :: 7.361 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 119.964 Ave N Shift Values>> N :: 120.45(4.18) 1.P66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.59 C 0.35 G 0.04 C Shift Assignments>> C :: 180.067 CA :: 66.602 CB :: 30.602 CG :: 28.417 CD :: 49.084 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 :: 3.911 HB2 :: 1.943 HB3 :: 2.274 HG2 :: 2.224 HG3 :: 1.941 HD2 :: 3.817 HD3 :: 3.797 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.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.37 I 0.14 K 0.04 M 0.02 Q 0.01 C Shift Assignments>> C :: 178.856 CA :: 58.455 CB :: 29.635 CG :: 36.925 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 :: 7.942 HA :: 4.126 HB2 :: 2.615 HB3 :: 2.108 HG2 :: 2.517 HG3 :: 2.943 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 :: 118.876 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 0.45 Y 0.37 C 0.17 C Shift Assignments>> C :: 176.971 CA :: 61.256 CB :: 39.929 CD1 :: 131.867 CE1 :: 131.508 CZ :: 129.835 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 :: 8.839 HA :: 3.984 HB2 :: 3.186 HB3 :: 3.501 HD1 :: 6.968 HD2 :: 6.968 HE1 :: 7.205 HE2 :: 7.205 HZ :: 7.197 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 :: 124.694 Ave N Shift Values>> N :: 120.45(4.18) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.42 C Shift Assignments>> C :: 179.132 CA :: 57.959 CB :: 40.937 CG :: 25.601 CD1 :: 25.425 CD2 :: 24.129 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 :: 8.410 HA :: 3.369 HB2 :: 1.535 HB3 :: 1.211 HG :: 1.069 HD11 :: 0.659 HD12 :: 0.659 HD13 :: 0.659 HD21 :: 0.673 HD22 :: 0.673 HD23 :: 0.673 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 :: 120.263 Ave N Shift Values>> N :: 121.86(3.9) 1.T70 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 :: 176.136 CA :: 66.413 CB :: 68.264 CG2 :: 21.990 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 :: 7.539 HA :: 3.813 HB :: 4.330 HG21 :: 1.234 HG22 :: 1.234 HG23 :: 1.234 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 116.480 Ave N Shift Values>> N :: 115.42(4.75) 1.M71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 M 0.43 C Shift Assignments>> C :: 178.154 CA :: 58.995 CB :: 33.344 CG :: 31.467 CE :: 17.400 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 :: 7.773 HA :: 3.813 HB2 :: 1.992 HB3 :: 2.144 HG2 :: 2.140 HG3 :: 2.452 HE1 :: 1.813 HE2 :: 1.813 HE3 :: 1.813 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 :: 122.785 Ave N Shift Values>> N :: 120.09(3.57) 1.M72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 C 0.38 A 0.14 C Shift Assignments>> C :: 178.544 CA :: 55.764 CB :: 30.956 CG :: 32.044 CE :: 17.417 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 :: 8.074 HA :: 4.029 HB2 :: 1.159 HB3 :: 1.108 HG2 :: 1.351 HG3 :: 1.306 HE1 :: 1.716 HE2 :: 1.716 HE3 :: 1.716 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 :: 117.933 Ave N Shift Values>> N :: 120.09(3.57) 1.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.51 M 0.44 C 0.02 I 0.02 C Shift Assignments>> C :: 179.732 CA :: 54.580 CB :: 18.227 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.190 HA :: 4.108 HB1 :: 1.440 HB2 :: 1.440 HB3 :: 1.440 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.261 Ave N Shift Values>> N :: 123.23(3.54) 1.R74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.43 G 0.08 K 0.03 HN Overlap>> 1.E54 1.E54 C Shift Assignments>> C :: 177.807 CA :: 58.128 CB :: 30.153 CG :: 27.404 CD :: 43.592 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 :: 7.563 HA :: 4.132 HB2 :: 1.861 HB3 :: 1.918 HG2 :: 1.669 HG3 :: 1.791 HD2 :: 3.131 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 :: 117.753 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.K75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.39 R 0.16 HN Overlap>> 1.E47 1.E47 C Shift Assignments>> C :: 177.617 CA :: 57.042 CB :: 32.440 CG :: 24.568 CD :: 28.694 CE :: 42.029 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 :: 7.705 HA :: 4.258 HB2 :: 1.840 HB3 :: 1.928 HG3 :: 1.489 HD3 :: 1.668 HE2 :: 2.986 HE3 :: 2.933 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.769 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.42 A 0.07 HN Overlap>> 1.Q41 1.Q41 C Shift Assignments>> C :: 176.449 CA :: 56.326 CB :: 32.854 CG :: 32.165 CE :: 17.038 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 :: 7.871 HA :: 4.405 HB2 :: 2.135 HB3 :: 2.220 HG2 :: 2.660 HG3 :: 2.743 HE1 :: 2.145 HE2 :: 2.145 HE3 :: 2.145 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 :: 119.748 Ave N Shift Values>> N :: 120.09(3.57) 1.K77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.41 R 0.11 C Shift Assignments>> C :: 176.436 CA :: 56.598 CB :: 33.086 CG :: 24.531 CD :: 29.129 CE :: 42.163 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 :: 7.846 HA :: 4.354 HB2 :: 1.850 HB3 :: 1.910 HG2 :: 1.482 HG3 :: 1.514 HD3 :: 1.722 HE2 :: 3.023 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 :: 121.867 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.22 K 0.11 F 0.1 N 0.08 Y 0.07 C 0.05 R 0.01 C Shift Assignments>> C :: 176.641 CA :: 54.581 CB :: 41.189 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 :: 8.283 HA :: 4.722 HB2 :: 2.700 HB3 :: 2.800 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 :: 122.964 Ave N Shift Values>> N :: 120.65(3.86) 1.T79 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 :: 174.559 CA :: 62.212 CB :: 69.789 CG2 :: 21.574 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 :: 8.092 HA :: 4.354 HB :: 4.292 HG21 :: 1.243 HG22 :: 1.243 HG23 :: 1.243 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 :: 115.660 Ave N Shift Values>> N :: 115.42(4.75) 1.D80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.23 K 0.13 F 0.09 N 0.07 Y 0.07 C 0.05 R 0.02 C Shift Assignments>> C :: 176.825 CA :: 54.601 CB :: 41.348 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 :: 8.435 HA :: 4.737 HB2 :: 2.737 HB3 :: 2.796 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 :: 124.439 Ave N Shift Values>> N :: 120.65(3.86) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.490 CA :: 59.370 CB :: 63.761 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.413 HA :: 4.487 HB2 :: 4.072 HB3 :: 3.991 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.350 Ave N Shift Values>> N :: 116.28(3.52) 1.E82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.37 I 0.12 K 0.06 Q 0.02 M 0.02 C Shift Assignments>> C :: 177.844 CA :: 58.526 CB :: 29.592 CG :: 36.524 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 :: 8.501 HA :: 4.222 HB2 :: 2.128 HG2 :: 2.351 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 :: 123.750 Ave N Shift Values>> N :: 120.67(3.48) 1.E83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.33 I 0.17 K 0.06 Q 0.03 M 0.01 C Shift Assignments>> C :: 178.608 CA :: 59.495 CB :: 29.410 CG :: 36.225 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 :: 8.307 HA :: 4.085 HB2 :: 2.119 HG2 :: 2.379 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.030 Ave N Shift Values>> N :: 120.67(3.48) 1.E84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 E 0.32 I 0.2 K 0.06 Q 0.02 C Shift Assignments>> C :: 179.606 CA :: 59.441 CB :: 29.152 CG :: 36.422 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 :: 8.203 HA :: 4.183 HB2 :: 2.240 HG2 :: 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 :: 120.025 Ave N Shift Values>> N :: 120.67(3.48) 1.I85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 177.890 CA :: 64.471 CB :: 37.394 CG1 :: 29.026 CG2 :: 18.953 CD1 :: 13.036 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 :: 8.005 HA :: 4.079 HB :: 2.193 HG12 :: 1.171 HG13 :: 1.799 HG21 :: 1.148 HG22 :: 1.148 HG23 :: 1.148 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 :: 123.110 Ave N Shift Values>> N :: 121.46(4.28) 1.R86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 R 0.41 G 0.06 K 0.03 C Shift Assignments>> C :: 179.367 CA :: 60.056 CB :: 29.771 CG :: 27.519 CD :: 43.187 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 :: 8.396 HA :: 4.198 HB2 :: 2.077 HB3 :: 1.895 HG2 :: 1.597 HG3 :: 1.757 HD2 :: 3.026 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 :: 123.023 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.E87 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 0.11 Q 0.08 M 0.01 C Shift Assignments>> C :: 178.575 CA :: 58.925 CB :: 29.022 CG :: 35.738 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 :: 8.128 HA :: 4.177 HB2 :: 2.187 HB3 :: 2.118 HG2 :: 2.392 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 :: 119.887 Ave N Shift Values>> N :: 120.67(3.48) 1.A88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.33 I 0.03 C 0.02 HN Overlap>> 1.N111 1.N111 C Shift Assignments>> C :: 179.288 CA :: 55.073 CB :: 17.602 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.959 HA :: 4.250 HB1 :: 1.819 HB2 :: 1.819 HB3 :: 1.819 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.258 Ave N Shift Values>> N :: 123.23(3.54) 1.F89 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.48 Y 0.32 C 0.19 C Shift Assignments>> C :: 176.459 CA :: 62.133 CB :: 39.063 CD1 :: 131.896 CE1 :: 131.201 CZ :: 129.373 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 :: 8.561 HA :: 3.165 HB2 :: 3.030 HB3 :: 3.250 HD1 :: 6.632 HD2 :: 6.632 HE1 :: 7.008 HE2 :: 7.008 HZ :: 7.057 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 :: 120.048 Ave N Shift Values>> N :: 120.45(4.18) SRO Rule Breaks>> (HA > HB3 : 0.9955) 1.R90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.41 G 0.09 K 0.03 C Shift Assignments>> C :: 178.242 CA :: 58.778 CB :: 30.189 CG :: 27.775 CD :: 43.602 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 :: 7.691 HA :: 3.918 HB3 :: 2.003 HG2 :: 1.725 HG3 :: 1.940 HD2 :: 3.267 HD3 :: 3.254 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.790 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.V91 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 :: 177.438 CA :: 65.661 CB :: 31.430 CG1 :: 20.905 CG2 :: 22.684 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 :: 7.577 HA :: 3.541 HB :: 2.187 HG11 :: 0.708 HG12 :: 0.708 HG13 :: 0.708 HG21 :: 1.043 HG22 :: 1.043 HG23 :: 1.043 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 :: 119.577 Ave N Shift Values>> N :: 121.14(4.54) 1.F92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.44 Y 0.38 C 0.17 C Shift Assignments>> C :: 176.996 CA :: 59.964 CB :: 40.406 CD1 :: 131.727 CE1 :: 131.162 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 :: 7.584 HA :: 4.271 HB3 :: 2.700 HD1 :: 7.335 HD2 :: 7.335 HE1 :: 7.405 HE2 :: 7.405 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 117.915 Ave N Shift Values>> N :: 120.45(4.18) 1.D93 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> N 0.64 D 0.1 C 0.1 Y 0.04 F 0.04 L 0.02 M 0.01 C Shift Assignments>> C :: 177.516 CA :: 52.243 CB :: 38.203 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 :: 7.835 HA :: 4.565 HB2 :: 1.415(S) HB3 :: 2.351 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 :: 118.134 Ave N Shift Values>> N :: 120.65(3.86) 1.K94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.41 R 0.11 C Shift Assignments>> C :: 178.312 CA :: 59.077 CB :: 32.774 CG :: 24.269 CD :: 28.113 CE :: 41.720 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 :: 7.738 HA :: 3.941 HB2 :: 1.866 HB3 :: 1.866 HG2 :: 1.494 HG3 :: 1.565 HD3 :: 1.670 HE2 :: 2.907 HE3 :: 2.863 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 127.132 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.43 D 0.26 L 0.08 C 0.07 F 0.07 Y 0.06 C Shift Assignments>> C :: 177.745 CA :: 52.937 CB :: 39.595 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 :: 8.240 HA :: 4.591 HB2 :: 3.108 HB3 :: 2.671 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 :: 115.345 Ave N Shift Values>> N :: 120.65(3.86) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 C 0.06 L 0.04 A 0.01 HN Overlap>> 1.T62 1.T62 C Shift Assignments>> C :: 175.131 CA :: 47.122 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.795 HA2 :: 3.827 HA3 :: 3.827 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.493 Ave N Shift Values>> N :: 109.67(3.87) 1.N97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.43 N 0.29 C 0.24 E 0.02 HN Overlap>> 1.I9 1.I9 C Shift Assignments>> C :: 176.107 CA :: 52.642 CB :: 38.153 CG :: 179.681 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 :: 8.344 HA :: 4.685 HB2 :: 3.439 HB3 :: 2.697 HD21 :: 8.031 HD22 :: 7.312 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 120.705 ND2 :: 117.798 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G98 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.8 L 0.11 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 172.426 CA :: 45.157 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.660(S) HA2 :: 3.455 HA3 :: 4.076 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.234 Ave N Shift Values>> N :: 109.67(3.87) 1.Y99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.56 C 0.26 G 0.16 C Shift Assignments>> C :: 174.571 CA :: 56.056 CB :: 43.177 CD1 :: 133.549 CE1 :: 118.372 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 :: 7.633 HA :: 5.081 HB2 :: 2.509 HB3 :: 2.562 HD1 :: 6.782 HD2 :: 6.782 HE1 :: 6.941 HE2 :: 6.941 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 :: 116.962 Ave N Shift Values>> N :: 120.52(4.2) 1.I100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 175.587 CA :: 60.238 CB :: 38.579 CG1 :: 27.053 CG2 :: 17.884 CD1 :: 15.038 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 :: 10.152 HA :: 4.871 HB :: 1.914 HG12 :: 0.422 HG13 :: 1.196 HG21 :: 0.988 HG22 :: 0.988 HG23 :: 0.988 HD11 :: 0.299 HD12 :: 0.299 HD13 :: 0.299 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 128.543 Ave N Shift Values>> N :: 121.46(4.28) 1.S101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.89 T 0.1 C Shift Assignments>> C :: 175.284 CA :: 55.860 CB :: 66.583 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 9.002 HA :: 4.876 HB2 :: 4.459 HB3 :: 4.030 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 :: 125.039 Ave N Shift Values>> N :: 116.28(3.52) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.64 A 0.23 I 0.08 C 0.03 C Shift Assignments>> C :: 179.338 CA :: 55.985 CB :: 17.965 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.199 HA :: 3.954 HB1 :: 1.511 HB2 :: 1.511 HB3 :: 1.511 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.222 Ave N Shift Values>> N :: 123.23(3.54) 1.A103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 A 0.42 I 0.03 C 0.03 C Shift Assignments>> C :: 181.345 CA :: 55.145 CB :: 18.352 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.226 HA :: 4.071 HB1 :: 1.458 HB2 :: 1.458 HB3 :: 1.458 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.511 Ave N Shift Values>> N :: 123.23(3.54) 1.E104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 I 0.33 E 0.2 K 0.01 HN Overlap>> 1.M124 1.E11 1.M124 1.E11 C Shift Assignments>> C :: 179.310 CA :: 59.245 CB :: 29.271 CG :: 37.831 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 :: 7.844 HA :: 4.096 HB2 :: 2.572 HB3 :: 2.639 HG2 :: 2.358 HG3 :: 2.595 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 :: 120.791 Ave N Shift Values>> N :: 120.67(3.48) 1.L105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.44 C 0.43 R 0.1 C Shift Assignments>> C :: 178.540 CA :: 58.291 CB :: 42.098 CG :: 27.198 CD1 :: 24.458 CD2 :: 25.962 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 :: 8.607 HA :: 4.139 HB2 :: 1.602 HB3 :: 1.906 HG :: 1.681 HD11 :: 0.928 HD12 :: 0.928 HD13 :: 0.928 HD21 :: 0.938 HD22 :: 0.938 HD23 :: 0.938 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 :: 122.253 Ave N Shift Values>> N :: 121.86(3.9) 1.R106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 R 0.37 G 0.12 K 0.02 C Shift Assignments>> C :: 178.675 CA :: 59.876 CB :: 30.450 CG :: 27.778 CD :: 43.699 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 :: 8.541 HA :: 3.841 HB2 :: 1.979 HB3 :: 1.979 HG2 :: 1.657 HG3 :: 1.694 HD2 :: 3.183 HD3 :: 3.275 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.637 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.H107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 H 0.43 HN Overlap>> 1.I53 1.S38 1.I53 1.S38 C Shift Assignments>> C :: 177.577 CA :: 59.633 CB :: 30.890 CD2 :: 120.765 CE1 :: 138.872 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 :: 7.911 HA :: 4.345 HB2 :: 3.291 HB3 :: 3.341 HD2 :: 6.959 HE1 :: 7.813 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.075 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.88 C 0.11 HN Overlap>> 1.S38 1.S38 C Shift Assignments>> C :: 178.110 CA :: 66.016 CB :: 31.773 CG1 :: 20.766 CG2 :: 22.871 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 :: 7.953 HA :: 3.517 HB :: 2.005 HG11 :: 0.444 HG12 :: 0.444 HG13 :: 0.444 HG21 :: 0.854 HG22 :: 0.854 HG23 :: 0.854 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 :: 119.941 Ave N Shift Values>> N :: 121.14(4.54) 1.M109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 M 0.42 A 0.03 C Shift Assignments>> C :: 178.652 CA :: 57.540 CB :: 31.343 CG :: 33.065 CE :: 17.551 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 :: 8.253 HA :: 4.370 HB2 :: 2.192 HB3 :: 2.034 HG2 :: 2.794 HG3 :: 2.672 HE1 :: 2.092 HE2 :: 2.092 HE3 :: 2.092 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 :: 117.807 Ave N Shift Values>> N :: 120.09(3.57) 1.T110 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 :: 177.510 CA :: 65.647 CB :: 68.977 CG2 :: 21.481 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 :: 8.142 HA :: 4.224 HB :: 4.320 HG21 :: 1.275 HG22 :: 1.275 HG23 :: 1.275 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 :: 115.860 Ave N Shift Values>> N :: 115.42(4.75) 1.N111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.21 N 0.19 F 0.18 C 0.16 D 0.11 L 0.04 E 0.03 I 0.03 M 0.01 HN Overlap>> 1.A88 1.A88 C Shift Assignments>> C :: 176.395 CA :: 55.641 CB :: 38.508 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 :: 7.923 HA :: 4.542 HB2 :: 2.831 HB3 :: 2.831 HD21 :: 7.443 HD22 :: 6.595 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 :: 123.260 ND2 :: 113.427 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.27 A 0.04 R 0.03 HN Overlap>> 1.D50 1.D50 C Shift Assignments>> C :: 177.470 CA :: 55.425 CB :: 42.096 CG :: 26.509 CD1 :: 25.506 CD2 :: 22.590 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 :: 7.901 HA :: 4.354 HB2 :: 1.900 HB3 :: 1.757 HG :: 1.826 HD11 :: 0.901 HD12 :: 0.901 HD13 :: 0.901 HD21 :: 0.874 HD22 :: 0.874 HD23 :: 0.874 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 :: 120.328 Ave N Shift Values>> N :: 121.86(3.9) 1.G113 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 HN Overlap>> 1.G40 1.G40 C Shift Assignments>> C :: 174.404 CA :: 45.470 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.875 HA2 :: 3.770 HA3 :: 4.258 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.067 Ave N Shift Values>> N :: 109.67(3.87) 1.E114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 C 0.27 M 0.17 Q 0.14 K 0.07 HN Overlap>> 1.E14 1.E14 C Shift Assignments>> C :: 175.627 CA :: 55.371 CB :: 30.503 CG :: 35.522 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 :: 7.923 HA :: 4.440 HB2 :: 1.771 HB3 :: 1.998 HG2 :: 2.150 HG3 :: 2.273 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.648 Ave N Shift Values>> N :: 120.67(3.48) 1.K115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.49 C 0.36 R 0.13 C Shift Assignments>> C :: 175.691 CA :: 55.616 CB :: 32.154 CG :: 24.597 CD :: 29.098 CE :: 41.989 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 :: 8.525 HA :: 4.404 HB2 :: 1.737 HB3 :: 1.823 HG2 :: 1.362 HG3 :: 1.434 HD3 :: 1.690 HE2 :: 3.017 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 124.787 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.39 L 0.36 C 0.18 R 0.04 A 0.01 C Shift Assignments>> C :: 177.988 CA :: 54.184 CB :: 44.765 CG :: 27.170 CD1 :: 26.560 CD2 :: 23.930 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 :: 8.028 HA :: 4.778 HB2 :: 1.503 HB3 :: 1.597 HG :: 1.607 HD11 :: 0.836 HD12 :: 0.836 HD13 :: 0.836 HD21 :: 0.846 HD22 :: 0.846 HD23 :: 0.846 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 :: 125.704 Ave N Shift Values>> N :: 121.86(3.9) 1.T117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.82 C 0.17 C Shift Assignments>> C :: 175.555 CA :: 60.673 CB :: 71.268 CG2 :: 21.740 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 :: 9.124 HA :: 4.501 HB :: 4.765 HG21 :: 1.366 HG22 :: 1.366 HG23 :: 1.366 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 :: 115.614 Ave N Shift Values>> N :: 115.42(4.75) 1.D118 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 Y 0.29 C 0.14 I 0.1 L 0.06 D 0.06 N 0.01 C Shift Assignments>> C :: 178.616 CA :: 58.040 CB :: 39.775 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 :: 8.857 HA :: 4.239 HB2 :: 2.612 HB3 :: 2.759 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 :: 122.202 Ave N Shift Values>> N :: 120.65(3.86) 1.E119 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 I 0.32 E 0.25 K 0.03 C Shift Assignments>> C :: 179.214 CA :: 60.002 CB :: 29.026 CG :: 36.907 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 :: 8.703 HA :: 4.129 HB2 :: 2.074 HB3 :: 1.993 HG2 :: 2.424 HG3 :: 2.356 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 :: 120.223 Ave N Shift Values>> N :: 120.67(3.48) 1.E120 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 E 0.22 I 0.2 M 0.02 C Shift Assignments>> C :: 180.040 CA :: 59.294 CB :: 30.382 CG :: 37.896 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 :: 7.751 HA :: 4.040 HB2 :: 2.408 HB3 :: 1.978 HG2 :: 2.293 HG3 :: 2.381 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.713 Ave N Shift Values>> N :: 120.67(3.48) 1.V121 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 :: 177.260 CA :: 66.904 CB :: 31.346 CG1 :: 22.276 CG2 :: 23.812 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 :: 8.096 HA :: 3.653 HB :: 2.252 HG11 :: 1.052 HG12 :: 1.052 HG13 :: 1.052 HG21 :: 1.005 HG22 :: 1.005 HG23 :: 1.005 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 :: 122.335 Ave N Shift Values>> N :: 121.14(4.54) 1.D122 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.24 C 0.11 L 0.11 D 0.09 K 0.07 I 0.06 N 0.01 C Shift Assignments>> C :: 179.249 CA :: 57.729 CB :: 40.545 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 :: 8.051 HA :: 4.366 HB2 :: 2.798 HB3 :: 2.652 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 :: 120.993 Ave N Shift Values>> N :: 120.65(3.86) 1.E123 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.32 I 0.17 K 0.08 Q 0.04 C Shift Assignments>> C :: 178.015 CA :: 59.285 CB :: 29.033 CG :: 36.097 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 :: 7.970 HA :: 4.071 HB2 :: 2.134 HB3 :: 2.113 HG2 :: 2.323 HG3 :: 2.376 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 :: 120.657 Ave N Shift Values>> N :: 120.67(3.48) 1.M124 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 M 0.42 HN Overlap>> 1.E11 1.E104 1.E11 1.E104 C Shift Assignments>> C :: 179.314 CA :: 59.327 CB :: 33.277 CG :: 32.313 CE :: 17.078 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 :: 7.841 HA :: 4.079 HB2 :: 2.311 HB3 :: 2.100 HG2 :: 2.505 HG3 :: 2.780 HE1 :: 1.921 HE2 :: 1.921 HE3 :: 1.921 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.796 Ave N Shift Values>> N :: 120.09(3.57) 1.I125 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 177.074 CA :: 63.929 CB :: 36.437 CG1 :: 28.320 CG2 :: 16.325 CD1 :: 11.128 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 :: 7.982 HA :: 3.538 HB :: 2.127 HG12 :: 1.290 HG13 :: 1.574 HG21 :: 0.772 HG22 :: 0.772 HG23 :: 0.772 HD11 :: 0.767 HD12 :: 0.767 HD13 :: 0.767 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 :: 119.630 Ave N Shift Values>> N :: 121.46(4.28) 1.R126 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 HN Overlap>> 1.N60 1.N60 C Shift Assignments>> C :: 179.374 CA :: 59.603 CB :: 30.176 CG :: 27.781 CD :: 43.462 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 :: 8.167 HA :: 4.039 HB2 :: 1.908 HB3 :: 1.965 HG2 :: 1.659 HG3 :: 1.803 HD2 :: 3.252 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 :: 119.695 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.E127 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 0.07 Q 0.04 M 0.02 C Shift Assignments>> C :: 177.347 CA :: 58.505 CB :: 29.599 CG :: 36.320 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 :: 7.952 HA :: 4.021 HB2 :: 2.076 HB3 :: 2.076 HG2 :: 2.298 HG3 :: 2.441 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 117.258 Ave N Shift Values>> N :: 120.67(3.48) 1.A128 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 L 0.1 C 0.05 M 0.01 C Shift Assignments>> C :: 177.826 CA :: 52.104 CB :: 21.084 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.397 HA :: 4.427 HB1 :: 1.456 HB2 :: 1.456 HB3 :: 1.456 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.296 Ave N Shift Values>> N :: 123.23(3.54) 1.D129 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.23 L 0.15 F 0.1 Y 0.08 C 0.06 K 0.02 C Shift Assignments>> C :: 176.169 CA :: 53.982 CB :: 40.268 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 :: 4.543 HB2 :: 2.522 HB3 :: 2.891 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 :: 118.606 Ave N Shift Values>> N :: 120.65(3.86) 1.I130 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.8 C 0.19 C Shift Assignments>> C :: 177.926 CA :: 63.315 CB :: 38.594 CG1 :: 27.806 CG2 :: 17.357 CD1 :: 12.291 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 :: 8.433 HA :: 3.950 HB :: 2.034 HG12 :: 1.374 HG13 :: 1.716 HG21 :: 0.983 HG22 :: 0.983 HG23 :: 0.983 HD11 :: 0.923 HD12 :: 0.923 HD13 :: 0.923 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 128.949 Ave N Shift Values>> N :: 121.46(4.28) 1.D131 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.32 D 0.29 L 0.11 F 0.09 Y 0.08 C 0.07 C Shift Assignments>> C :: 178.326 CA :: 53.725 CB :: 39.813 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 :: 8.316 HA :: 4.584 HB2 :: 3.111 HB3 :: 2.671 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 :: 117.990 Ave N Shift Values>> N :: 120.65(3.86) 1.G132 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 C 0.09 L 0.04 A 0.03 P 0.03 C Shift Assignments>> C :: 175.314 CA :: 47.495 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.602 HA2 :: 3.848 HA3 :: 4.002 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.741 Ave N Shift Values>> N :: 109.67(3.87) 1.D133 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 N 0.25 L 0.15 F 0.09 Y 0.07 C 0.06 K 0.02 C Shift Assignments>> C :: 177.647 CA :: 53.646 CB :: 40.306 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 :: 8.365 HA :: 4.505 HB2 :: 2.975 HB3 :: 2.523 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 :: 122.004 Ave N Shift Values>> N :: 120.65(3.86) 1.G134 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 :: 172.905 CA :: 45.743 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 10.381 HA2 :: 3.458 HA3 :: 4.066 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 114.202 Ave N Shift Values>> N :: 109.67(3.87) 1.Q135 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 Q 0.4 C Shift Assignments>> C :: 174.721 CA :: 53.109 CB :: 31.944 CG :: 32.913 CD :: 178.884 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 :: 7.986 HA :: 4.878 HB2 :: 1.719 HB3 :: 2.008 HG2 :: 1.970 HE21 :: 6.491 HE22 :: 5.897 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 :: 116.655 NE2 :: 110.259 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V136 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 175.859 CA :: 61.734 CB :: 33.669 CG1 :: 22.140 CG2 :: 22.304 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 :: 9.162 HA :: 5.232 HB :: 2.335 HG11 :: 1.303 HG12 :: 1.303 HG13 :: 1.303 HG21 :: 0.938 HG22 :: 0.938 HG23 :: 0.938 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 :: 126.624 Ave N Shift Values>> N :: 121.14(4.54) 1.N137 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.84 C 0.12 D 0.03 C Shift Assignments>> C :: 174.942 CA :: 51.094 CB :: 38.261 CG :: 175.288 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 :: 9.572 HA :: 5.241 HB2 :: 3.355 HB3 :: 3.280 HD21 :: 7.237 HD22 :: 6.852 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 :: 130.230 ND2 :: 110.098 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Y138 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.42 C Shift Assignments>> C :: 176.091 CA :: 62.859 CB :: 37.611 CD1 :: 132.543 CE1 :: 118.110 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 :: 8.462 HA :: 3.482 HB2 :: 2.124 HB3 :: 2.438 HD1 :: 6.318 HD2 :: 6.318 HE1 :: 6.536 HE2 :: 6.536 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 :: 119.587 Ave N Shift Values>> N :: 120.52(4.2) 1.E139 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 C 0.38 E 0.17 K 0.01 C Shift Assignments>> C :: 180.618 CA :: 60.486 CB :: 28.994 CG :: 37.229 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 :: 8.107 HA :: 3.684 HB2 :: 2.132 HB3 :: 2.011 HG2 :: 2.410 HG3 :: 2.331 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 :: 119.553 Ave N Shift Values>> N :: 120.67(3.48) 1.E140 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.37 I 0.13 K 0.03 M 0.02 Q 0.01 C Shift Assignments>> C :: 179.347 CA :: 58.511 CB :: 29.806 CG :: 36.941 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 :: 8.752 HA :: 4.073 HB2 :: 2.600 HB3 :: 2.255 HG2 :: 2.502 HG3 :: 2.889 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.010 Ave N Shift Values>> N :: 120.67(3.48) 1.F141 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.41 Y 0.41 C 0.16 HN Overlap>> 1.I63 1.I63 C Shift Assignments>> C :: 176.815 CA :: 61.557 CB :: 39.782 CD1 :: 132.229 CE1 :: 131.611 CZ :: 129.763 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 :: 8.989 HA :: 4.033 HB2 :: 3.226 HB3 :: 3.420 HD1 :: 6.955 HD2 :: 6.955 HE1 :: 7.147 HE2 :: 7.147 HZ :: 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 :: 125.868 Ave N Shift Values>> N :: 120.45(4.18) 1.V142 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 :: 179.516 CA :: 67.030 CB :: 31.590 CG1 :: 21.244 CG2 :: 22.814 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 :: 8.522 HA :: 3.163 HB :: 1.914 HG11 :: 0.778 HG12 :: 0.778 HG13 :: 0.778 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 :: 120.603 Ave N Shift Values>> N :: 121.14(4.54) 1.Q143 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.24 K 0.22 R 0.08 E 0.05 I 0.03 M 0.01 C Shift Assignments>> C :: 177.891 CA :: 58.796 CB :: 28.076 CG :: 33.906 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 :: 7.385 HA :: 3.927 HB2 :: 2.192 HB3 :: 2.141 HG2 :: 2.424 HG3 :: 2.456 HE21 :: 7.447 HE22 :: 6.744 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.248 NE2 :: 113.449 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.M144 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 M 0.45 A 0.01 C Shift Assignments>> C :: 177.964 CA :: 58.395 CB :: 33.456 CG :: 31.370 CE :: 17.277 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 :: 7.977 HA :: 4.123 HB2 :: 2.115 HB3 :: 2.115 HG2 :: 2.371 HG3 :: 2.564 HE1 :: 2.060 HE2 :: 2.060 HE3 :: 2.060 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.844 Ave N Shift Values>> N :: 120.09(3.57) 1.M145 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.33 A 0.15 C Shift Assignments>> C :: 177.575 CA :: 55.278 CB :: 32.120 CG :: 32.104 CE :: 16.996 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 :: 7.867 HA :: 4.337 HB2 :: 1.685 HB3 :: 1.685 HG2 :: 1.732 HE1 :: 1.877 HE2 :: 1.877 HE3 :: 1.877 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 :: 116.001 Ave N Shift Values>> N :: 120.09(3.57) 1.T146 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.268 CA :: 62.646 CB :: 70.159 CG2 :: 21.253 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 :: 7.608 HA :: 4.322 HB :: 4.269 HG21 :: 1.207 HG22 :: 1.207 HG23 :: 1.207 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 :: 112.874 Ave N Shift Values>> N :: 115.42(4.75) 1.A147 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.84 M 0.12 C 0.01 C Shift Assignments>> C :: 176.659 CA :: 52.770 CB :: 19.057 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.761 HA :: 4.350 HB1 :: 1.432 HB2 :: 1.432 HB3 :: 1.432 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.713 Ave N Shift Values>> N :: 123.23(3.54) 1.K148 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.44 R 0.07 C Shift Assignments>> C :: 181.429 CA :: 57.509 CB :: 33.634 CG :: 24.595 CD :: 29.070 CE :: 42.121 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 :: 7.679 HA :: 4.163 HB2 :: 1.723 HB3 :: 1.851 HG2 :: 1.363 HG3 :: 1.420 HD3 :: 1.676 HE2 :: 3.013 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 126.724 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: 142 #Clerical: 0 #Suspicious: 6 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 148 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 147 #Suspicious: 1 C Shift Results: #Consistent: 631 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 987 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 157 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.D20 HB2 = 1.599(S), Expected = 2.72, Std = 0.2600, ChiSquare = 1.6212e-05 1.G25 H = 10.622(S), Expected = 8.33, Std = 0.6500, ChiSquare = 4.2164e-04 1.G61 H = 10.658(S), Expected = 8.33, Std = 0.6500, ChiSquare = 3.4158e-04 1.F89 SRO Rule Break>> HA > HB3 : 0.99548625359048 1.D93 HB2 = 1.415(S), Expected = 2.72, Std = 0.2600, ChiSquare = 5.1879e-07 1.G98 H = 10.660(S), Expected = 8.33, Std = 0.6500, ChiSquare = 3.3758e-04