Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.E1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.29 K 0.15 Q 0.13 I 0.05 M 0.02 C Shift Assignments>> CA :: 57.240 CB :: 29.128 CG :: 35.702 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 :: 8.852 HA :: 4.217 HB2 :: 1.930 HB3 :: 2.035 HG2 :: 2.253 HG3 :: 2.253 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 :: 122.446 Ave N Shift Values>> N :: 120.67(3.48) 1.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.28 Q 0.14 K 0.13 M 0.06 I 0.02 C Shift Assignments>> CA :: 56.824 CB :: 29.718 CG :: 35.619 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 :: 8.300 HA :: 4.168 HB2 :: 1.882 HB3 :: 1.882 HG2 :: 2.181 HG3 :: 2.181 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 :: 120.583 Ave N Shift Values>> N :: 120.67(3.48) 1.E3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.33 C 0.27 Q 0.16 K 0.14 M 0.07 I 0.01 C Shift Assignments>> CA :: 56.362 CB :: 29.727 CG :: 35.538 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 :: 8.140 HA :: 4.124 HB2 :: 1.815 HB3 :: 1.815 HG2 :: 2.103 HG3 :: 2.016 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 :: 121.142 Ave N Shift Values>> N :: 120.67(3.48) 1.F4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.65 C 0.34 HN Overlap>> 1.L33 1.R8 1.L33 1.R8 C Shift Assignments>> CA :: 57.409 CB :: 39.326 CD1 :: 131.752 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 :: 8.106 HA :: 4.515 HB2 :: 2.976 HB3 :: 2.904 HD1 :: 7.153 HD2 :: 7.153 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 :: 120.500 Ave N Shift Values>> N :: 120.45(4.18) 1.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.28 C 0.22 M 0.08 R 0.04 E 0.03 C Shift Assignments>> CA :: 55.345 CB :: 29.357 CG :: 33.420 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 :: 8.047 HA :: 4.212 HB2 :: 1.871 HB3 :: 1.768 HG2 :: 2.137 HG3 :: 2.137 HE21 :: 7.444 HE22 :: 6.774 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 :: 121.616 NE2 :: 112.151 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.F6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.67 C 0.32 C Shift Assignments>> CA :: 56.824 CB :: 39.522 CD1 :: 131.649 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 :: 7.956 HA :: 4.648 HB2 :: 3.097 HB3 :: 2.857 HD1 :: 7.210 HD2 :: 7.210 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 :: 120.217 Ave N Shift Values>> N :: 120.45(4.18) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.22 G 0.05 R 0.03 A 0.03 C Shift Assignments>> CA :: 54.421 CB :: 43.024 CG :: 27.036 CD1 :: 24.746 CD2 :: 23.307 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 :: 8.567 HA :: 4.386 HB2 :: 1.611 HB3 :: 1.611 HG :: 1.487 HD11 :: 0.866 HD12 :: 0.866 HD13 :: 0.866 HD21 :: 0.866 HD22 :: 0.866 HD23 :: 0.866 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.391 Ave N Shift Values>> N :: 121.86(3.9) 1.R8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.5 C 0.31 K 0.12 G 0.04 HN Overlap>> 1.F4 1.L33 1.F4 1.L33 C Shift Assignments>> CA :: 54.553 CB :: 31.817 CG :: 27.283 CD :: 43.015 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 :: 8.101 HA :: 4.569 HB2 :: 1.503 HB3 :: 1.503 HG2 :: 1.338 HG3 :: 1.338 HD2 :: 3.110 HD3 :: 3.032 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 :: 120.442 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.C9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 W 0.16 R 0.13 E 0.12 H 0.1 K 0.09 M 0.07 Q 0.05 I 0.01 C Shift Assignments>> CA :: 59.135 CB :: 31.290 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.828 HA :: 3.953 HB2 :: 3.362 HB3 :: 2.632 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.891 Ave N Shift Values>> N :: 120.17(4.64) 1.Q10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 E 0.39 I 0.11 K 0.04 M 0.03 Q 0.01 C Shift Assignments>> CA :: 58.528 CB :: 29.950 CG :: 36.694 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.222 HA :: 4.121 HB2 :: 2.086 HB3 :: 2.086 HG2 :: 2.658 HG3 :: 2.492 HE21 :: 7.627 HE22 :: 7.079 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 :: 128.172 NE2 :: 110.577 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Q 0.28 K 0.24 M 0.07 E 0.07 R 0.01 C Shift Assignments>> CA :: 57.609 CB :: 29.717 CG :: 33.729 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.200 HA :: 4.589 HB2 :: 2.482 HB3 :: 1.685 HG2 :: 2.347 HG3 :: 2.060 HE21 :: 7.505 HE22 :: 6.728 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 :: 121.709 NE2 :: 111.895 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 K 0.14 W 0.13 R 0.11 M 0.09 H 0.08 E 0.08 Q 0.04 P 0.01 C Shift Assignments>> CA :: 59.458 CB :: 32.179 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.566 HA :: 4.794 HB2 :: 3.188 HB3 :: 2.499 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 119.482 Ave N Shift Values>> N :: 120.17(4.64) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.4 Q 0.07 R 0.06 C Shift Assignments>> CA :: 57.979 CB :: 25.342 CG :: 33.651 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 :: 7.672 HA :: 4.153 HB2 :: 2.382 HB3 :: 2.382 HG2 :: 2.256 HG3 :: 2.113 HE21 :: 7.109 HE22 :: 6.500 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 115.153 NE2 :: 112.264 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.86 L 0.06 C 0.04 M 0.01 C Shift Assignments>> CA :: 52.064 CB :: 20.822 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.728 HA :: 4.437 HB1 :: 1.502 HB2 :: 1.502 HB3 :: 1.502 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.669 Ave N Shift Values>> N :: 123.23(3.54) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.34 C 0.29 K 0.14 Q 0.12 I 0.05 M 0.02 C Shift Assignments>> CA :: 57.332 CB :: 29.262 CG :: 35.734 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 :: 8.523 HA :: 4.037 HB2 :: 1.717 HB3 :: 1.717 HG2 :: 2.100 HG3 :: 1.932 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 :: 119.649 Ave N Shift Values>> N :: 120.67(3.48) 1.A16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.92 M 0.06 C Shift Assignments>> CA :: 50.354 CB :: 18.335 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.581 HA :: 4.386 HB1 :: 0.944 HB2 :: 0.944 HB3 :: 0.944 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 128.762 Ave N Shift Values>> N :: 123.23(3.54) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.43 R 0.08 C Shift Assignments>> CA :: 57.055 CB :: 32.306 CG :: 24.904 CD :: 29.294 CE :: 41.773 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 :: 8.175 HA :: 4.081 HB2 :: 1.659 HB3 :: 1.659 HG2 :: 1.272 HG3 :: 1.115 HD2 :: 1.522 HD3 :: 1.522 HE2 :: 2.821 HE3 :: 2.821 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 :: 122.223 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.21 A 0.18 D 0.15 L 0.08 M 0.06 H 0.05 R 0.04 Q 0.04 C 0.04 K 0.03 W 0.03 F 0.02 E 0.02 C Shift Assignments>> CA :: 53.727 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.790 HA :: 4.692 HB2 :: 3.175 HB3 :: 2.969 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 117.296 Ave N Shift Values>> N :: 120.17(4.64) 1.P19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.71 C 0.28 C Shift Assignments>> CA :: 62.829 CB :: 31.785 CG :: 27.119 CD :: 50.449 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 :: 4.397 HB2 :: 2.158 HB3 :: 2.158 HG2 :: 1.921 HG3 :: 1.845 HD2 :: 3.457 HD3 :: 3.457 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.K20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.52 C 0.33 R 0.12 C Shift Assignments>> CA :: 54.929 CB :: 33.327 CG :: 24.488 CD :: 28.620 CE :: 42.070 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 :: 8.662 HA :: 4.285 HB2 :: 1.606 HB3 :: 1.606 HG2 :: 1.266 HG3 :: 1.266 HD2 :: 1.499 HD3 :: 1.499 HE2 :: 2.839 HE3 :: 2.839 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 :: 121.724 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 C 0.23 A 0.1 C Shift Assignments>> CA :: 54.454 CB :: 41.720 CG :: 26.817 CD1 :: 24.603 CD2 :: 22.398 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 :: 8.320 HA :: 4.474 HB2 :: 1.625 HB3 :: 1.625 HG :: 1.362 HD11 :: 0.765 HD12 :: 0.765 HD13 :: 0.765 HD21 :: 0.765 HD22 :: 0.765 HD23 :: 0.765 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 :: 125.851 Ave N Shift Values>> N :: 121.86(3.9) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 A 0.19 C 0.16 R 0.05 G 0.04 C Shift Assignments>> CA :: 53.127 CB :: 42.832 CG :: 27.429 CD1 :: 25.244 CD2 :: 22.105 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 :: 8.677 HA :: 4.648 HB2 :: 2.060 HB3 :: 2.060 HG :: 1.725 HD11 :: 0.918 HD12 :: 0.918 HD13 :: 0.918 HD21 :: 0.603 HD22 :: 0.603 HD23 :: 0.603 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 128.488 Ave N Shift Values>> N :: 121.86(3.9) 1.P23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.85 C 0.14 C Shift Assignments>> CA :: 64.790 CB :: 31.460 CG :: 27.697 CD :: 50.276 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 :: 4.276 HB2 :: 2.338 HB3 :: 2.338 HG2 :: 2.106 HG3 :: 2.106 HD2 :: 3.787 HD3 :: 3.787 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.C24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.15 C 0.14 H 0.13 W 0.13 E 0.12 M 0.1 K 0.09 Q 0.08 C Shift Assignments>> CA :: 57.194 CB :: 31.085 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.204 HA :: 4.274 HB2 :: 2.856 HB3 :: 2.652 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 112.135 Ave N Shift Values>> N :: 120.17(4.64) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 L 0.25 A 0.04 C Shift Assignments>> CA :: 56.500 CB :: 37.671 CG :: 26.444 CD1 :: 24.769 CD2 :: 22.555 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 :: 8.043 HA :: 3.868 HB2 :: 1.974 HB3 :: 1.974 HG :: 1.533 HD11 :: 1.350 HD12 :: 1.350 HD13 :: 1.350 HD21 :: 0.791 HD22 :: 0.791 HD23 :: 0.791 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 :: 114.341 Ave N Shift Values>> N :: 121.86(3.9) 1.H26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 H 0.31 W 0.31 C Shift Assignments>> CA :: 58.672 CB :: 31.354 CD2 :: 118.767 CE1 :: 138.125 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 :: 7.831 HA :: 4.990 HB2 :: 3.280 HB3 :: 2.719 HD2 :: 7.337 HE1 :: 7.836 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 :: 120.386 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.T27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> CA :: 62.185 CB :: 69.640 CG2 :: 21.733 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 :: 8.889 HA :: 4.730 HB :: 3.950 HG21 :: 0.939 HG22 :: 0.939 HG23 :: 0.939 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 :: 118.963 Ave N Shift Values>> N :: 115.42(4.75) 1.L28 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.78 C 0.14 L 0.06 C Shift Assignments>> CA :: 51.509 CB :: 46.194 CG :: 28.446 CD1 :: 26.402 CD2 :: 24.643 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 :: 8.767 HA :: 5.933(S) HB2 :: 1.824 HB3 :: 1.600 HG :: 1.687 HD11 :: 1.021 HD12 :: 1.021 HD13 :: 1.021 HD21 :: 0.969 HD22 :: 0.969 HD23 :: 0.969 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 128.330 Ave N Shift Values>> N :: 121.86(3.9) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.15 C 0.15 R 0.14 K 0.13 H 0.12 W 0.11 E 0.1 Q 0.06 C Shift Assignments>> CA :: 56.870 CB :: 31.698 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.510 HA :: 4.732 HB2 :: 3.546 HB3 :: 2.806 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 119.360 Ave N Shift Values>> N :: 120.17(4.64) 1.S30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.756 CB :: 62.254 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.593 HA :: 4.037 HB2 :: 3.934 HB3 :: 3.934 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 :: 114.841 Ave N Shift Values>> N :: 116.28(3.52) 1.G31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.05 C 0.05 C Shift Assignments>> CA :: 46.777 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.391 HA2 :: 3.993 HA3 :: 3.852 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.904 Ave N Shift Values>> N :: 109.67(3.87) 1.C32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 P 0.24 C 0.16 W 0.02 C Shift Assignments>> CA :: 65.189 CB :: 28.846 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.039 HA :: 3.954 HB2 :: 2.949 HB3 :: 2.684 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.807 Ave N Shift Values>> N :: 120.17(4.64) 1.L33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.46 C 0.31 K 0.2 HN Overlap>> 1.F4 1.F4 1.R8 1.R8 C Shift Assignments>> CA :: 57.443 CB :: 41.782 CG :: 26.846 CD2 :: 24.538 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 :: 8.109 HA :: 4.132 HB2 :: 1.749 HB3 :: 1.532 HG :: 1.573 HD21 :: 0.702 HD22 :: 0.702 HD23 :: 0.702 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 :: 120.440 Ave N Shift Values>> N :: 121.86(3.9) 1.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.3 I 0.15 K 0.11 Q 0.07 C Shift Assignments>> CA :: 59.319 CB :: 28.927 CG :: 35.797 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 :: 8.432 HA :: 4.037 HB2 :: 2.150 HB3 :: 2.081 HG2 :: 2.409 HG3 :: 2.272 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 :: 120.149 Ave N Shift Values>> N :: 120.67(3.48) 1.A35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.69 M 0.28 C 0.01 C Shift Assignments>> CA :: 53.543 CB :: 18.334 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.715 HA :: 4.299 HB1 :: 1.480 HB2 :: 1.480 HB3 :: 1.480 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.334 Ave N Shift Values>> N :: 123.23(3.54) 1.S36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 58.210 CB :: 63.837 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.570 HA :: 4.494 HB2 :: 4.132 HB3 :: 4.132 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 112.368 Ave N Shift Values>> N :: 116.28(3.52) 1.G37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.05 L 0.05 C Shift Assignments>> CA :: 46.841 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.955 HA2 :: 3.985 HA3 :: 3.862 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.612 Ave N Shift Values>> N :: 109.67(3.87) 1.M38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.3 C 0.24 R 0.2 Q 0.15 M 0.09 C Shift Assignments>> CA :: 55.160 CB :: 28.494 CG :: 32.087 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 :: 8.489 HA :: 3.804 HB2 :: 2.124 HB3 :: 2.124 HG2 :: 2.520 HG3 :: 2.294 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 :: 113.856 Ave N Shift Values>> N :: 120.09(3.57) 1.Q39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 Q 0.25 C 0.24 K 0.07 E 0.01 C Shift Assignments>> CA :: 53.404 CB :: 30.964 CG :: 33.348 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 :: 7.188 HA :: 4.449 HB2 :: 1.813 HB3 :: 1.645 HG2 :: 2.071 HG3 :: 2.071 HE21 :: 7.474 HE22 :: 6.727 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 :: 116.394 NE2 :: 109.030 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.15 C 0.14 H 0.13 W 0.13 E 0.12 M 0.11 K 0.1 Q 0.08 C Shift Assignments>> CA :: 57.101 CB :: 31.117 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.616 HA :: 4.300 HB2 :: 3.028 HB3 :: 3.028 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 124.484 Ave N Shift Values>> N :: 120.17(4.64) 1.P41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> CA :: 63.715 CB :: 31.717 CG :: 26.928 CD :: 50.703 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 :: 4.509 HB2 :: 2.290 HB3 :: 1.952 HG2 :: 1.733 HG3 :: 1.733 HD2 :: 3.989 HD3 :: 3.989 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.I42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.75 C 0.24 C Shift Assignments>> CA :: 62.878 CB :: 37.483 CG1 :: 27.538 CG2 :: 16.318 CD1 :: 12.097 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 :: 8.908 HA :: 3.783 HB :: 1.109 HG12 :: 1.005 HG13 :: 1.005 HG21 :: 0.318 HG22 :: 0.318 HG23 :: 0.318 HD11 :: 0.386 HD12 :: 0.386 HD13 :: 0.386 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 :: 123.484 Ave N Shift Values>> N :: 121.46(4.28) 1.C43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 W 0.16 P 0.1 R 0.08 E 0.07 H 0.06 K 0.06 I 0.04 M 0.03 Q 0.03 C Shift Assignments>> CA :: 60.891 CB :: 31.244 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.587 HA :: 4.517 HB2 :: 3.068 HB3 :: 2.855 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.890 Ave N Shift Values>> N :: 120.17(4.64) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.29 K 0.14 R 0.13 E 0.04 I 0.01 C Shift Assignments>> CA :: 56.824 CB :: 27.216 CG :: 34.023 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 :: 7.787 HA :: 4.132 HB2 :: 2.159 HB3 :: 2.159 HG2 :: 2.251 HG3 :: 2.251 HE21 :: 7.322 HE22 :: 6.622 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 :: 116.563 NE2 :: 111.936 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.9 M 0.08 C Shift Assignments>> CA :: 50.862 CB :: 18.415 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.031 HA :: 4.561 HB1 :: 1.372 HB2 :: 1.372 HB3 :: 1.372 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.273 Ave N Shift Values>> N :: 123.23(3.54) 1.P46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> CA :: 62.513 CB :: 31.684 CG :: 27.087 CD :: 50.398 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 :: 4.538 HB2 :: 2.181 HB3 :: 2.181 HG2 :: 1.928 HG3 :: 1.928 HD2 :: 3.576 HD3 :: 3.576 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.W47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.54 C 0.33 W 0.11 C Shift Assignments>> CA :: 54.005 CB :: 28.846 CD1 :: 129.853 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.012 HA :: 5.042 HB2 :: 3.253 HB3 :: 3.144 HD1 :: 7.254 HE1 :: 10.021 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.986 NE1 :: 128.963 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.P48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.68 P 0.31 C Shift Assignments>> CA :: 62.900 CB :: 31.550 CG :: 24.487 CD :: 49.936 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 :: 4.49 HB2 :: 2.247 HB3 :: 1.931 HG2 :: 1.747 HG3 :: 1.747 HD2 :: 3.461 HD3 :: 3.461 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.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.67 C 0.28 A 0.02 R 0.01 C Shift Assignments>> CA :: 55.206 CB :: 42.046 CG :: 26.879 CD1 :: 24.652 CD2 :: 23.446 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 :: 8.224 HA :: 4.299 HB2 :: 1.555 HB3 :: 1.555 HG :: 1.612 HD11 :: 0.914 HD12 :: 0.914 HD13 :: 0.914 HD21 :: 0.867 HD22 :: 0.867 HD23 :: 0.867 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 :: 122.075 Ave N Shift Values>> N :: 121.86(3.9) 1.G50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.13 C 0.03 R 0.02 F 0.01 C Shift Assignments>> CA :: 45.085 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.444 HA2 :: 3.984 HA3 :: 3.906 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.020 Ave N Shift Values>> N :: 109.67(3.87) 1.A51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.1 C 0.01 C Shift Assignments>> CA :: 52.249 CB :: 18.936 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.176 HA :: 4.299 HB1 :: 1.351 HB2 :: 1.351 HB3 :: 1.351 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.511 Ave N Shift Values>> N :: 123.23(3.54) 1.D52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 N 0.21 L 0.19 F 0.1 C 0.06 K 0.04 C Shift Assignments>> CA :: 53.912 CB :: 40.580 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 :: 8.383 HA :: 4.561 HB2 :: 2.581 HB3 :: 2.581 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 :: 119.098 Ave N Shift Values>> N :: 120.65(3.86) 1.T53 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>> CA :: 59.551 CB :: 69.589 CG2 :: 21.033 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 :: 8.017 HA :: 4.517 HB :: 4.090 HG21 :: 1.190 HG22 :: 1.190 HG23 :: 1.190 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 :: 116.696 Ave N Shift Values>> N :: 115.42(4.75) 1.P54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.72 C 0.27 C Shift Assignments>> CA :: 62.884 CB :: 31.767 CG :: 27.092 CD :: 50.739 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 :: 4.336 HB2 :: 2.258 HB3 :: 2.258 HG2 :: 1.941 HG3 :: 1.941 HD2 :: 3.796 HD3 :: 3.796 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.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.09 C 0.01 C Shift Assignments>> CA :: 52.017 CB :: 18.974 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.333 HA :: 4.285 HB1 :: 1.347 HB2 :: 1.347 HB3 :: 1.347 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.184 Ave N Shift Values>> N :: 123.23(3.54) 1.L56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.31 G 0.05 R 0.05 C Shift Assignments>> CA :: 56.362 CB :: 43.177 CG :: 27.013 CD1 :: 24.875 CD2 :: 23.421 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 :: 7.791 HA :: 4.124 HB2 :: 1.541 HB3 :: 1.541 HG :: 1.557 HD11 :: 0.866 HD12 :: 0.866 HD13 :: 0.866 HD21 :: 0.824 HD22 :: 0.824 HD23 :: 0.824 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 127.505 Ave N Shift Values>> N :: 121.86(3.9) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 55 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 56 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 56 #Suspicious: 0 C Shift Results: #Consistent: 173 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 368 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 57 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L28 HA = 5.933(S), Expected = 4.32, Std = 0.4700, ChiSquare = 5.9934e-04