Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.P1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 176.313 CA :: 63.327 CB :: 32.108 CG :: 27.455 CD :: 50.671 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 :: 2.330 HB3 :: 1.907 HG2 :: 2.029 HG3 :: 2.029 HD2 :: 3.676 HD3 :: 3.776 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.E2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.35 M 0.1 K 0.04 Q 0.03 I 0.02 HN Overlap>> 1.A56 1.A56 C Shift Assignments>> C :: 175.835 CA :: 56.562 CB :: 30.410 CG :: 36.487 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 :: 8.538 HA :: 4.276 HB2 :: 1.935 HB3 :: 1.881 HG2 :: 2.174 HG3 :: 2.263 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 :: 121.793 Ave N Shift Values>> N :: 120.67(3.48) 1.V3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 C Shift Assignments>> C :: 173.785 CA :: 62.516 CB :: 33.282 CG1 :: 21.468 CG2 :: 20.698 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 :: 8.089 HA :: 4.116 HB :: 1.943 HG11 :: 0.908 HG12 :: 0.908 HG13 :: 0.908 HG21 :: 0.937 HG22 :: 0.937 HG23 :: 0.937 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 124.702 Ave N Shift Values>> N :: 121.14(4.54) 1.L4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.19 A 0.11 R 0.03 G 0.02 C Shift Assignments>> C :: 176.581 CA :: 53.353 CB :: 42.397 CG :: 26.901 CD1 :: 22.753 CD2 :: 25.181 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 :: 8.260 HA :: 4.956 HB2 :: 1.053 HB3 :: 1.781 HG :: 1.535 HD11 :: 0.693 HD12 :: 0.693 HD13 :: 0.693 HD21 :: 0.857 HD22 :: 0.857 HD23 :: 0.857 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 :: 126.082 Ave N Shift Values>> N :: 121.86(3.9) 1.V5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 V 0.36 HN Overlap>> 1.A21 1.A21 C Shift Assignments>> C :: 173.833 CA :: 58.819 CB :: 34.446 CG1 :: 20.742 CG2 :: 20.620 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 :: 9.177 HA :: 4.243 HB :: 1.994 HG11 :: 0.778 HG12 :: 0.778 HG13 :: 0.778 HG21 :: 0.650 HG22 :: 0.650 HG23 :: 0.650 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 124.063 Ave N Shift Values>> N :: 121.14(4.54) 1.P6 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>> C :: 175.238 CA :: 62.864 CB :: 31.821 CG :: 27.420 CD :: 50.949 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 :: 4.512 HB2 :: 1.861 HB3 :: 2.174 HG2 :: 1.990 HG3 :: 2.221 HD2 :: 3.541 HD3 :: 3.819 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.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 I 0.28 A 0.06 C Shift Assignments>> C :: 175.609 CA :: 57.571 CB :: 37.072 CG1 :: 26.899 CG2 :: 17.910 CD1 :: 10.705 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 :: 8.733 HA :: 4.307 HB :: 1.005 HG12 :: 1.006 HG13 :: 1.529 HG21 :: 0.395 HG22 :: 0.395 HG23 :: 0.395 HD11 :: 0.538 HD12 :: 0.538 HD13 :: 0.538 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 124.221 Ave N Shift Values>> N :: 121.46(4.28) 1.R8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.33 K 0.12 G 0.07 C Shift Assignments>> C :: 175.617 CA :: 55.002 CB :: 32.243 CG :: 27.645 CD :: 43.369 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 :: 9.026 HA :: 4.794 HB2 :: 1.791 HB3 :: 1.693 HG2 :: 1.580 HG3 :: 1.502 HD2 :: 3.198 HD3 :: 3.197 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 :: 126.400 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.L9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.38 C 0.21 L 0.2 R 0.14 A 0.04 C Shift Assignments>> C :: 175.831 CA :: 53.124 CB :: 44.174 CG :: 26.843 CD1 :: 23.590 CD2 :: 27.581 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 :: 8.917 HA :: 4.800 HB2 :: 1.776 HB3 :: 1.273 HG :: 1.590 HD11 :: 0.848 HD12 :: 0.848 HD13 :: 0.848 HD21 :: 1.059 HD22 :: 1.059 HD23 :: 1.059 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 :: 124.557 Ave N Shift Values>> N :: 121.86(3.9) 1.D10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.2 N 0.13 F 0.09 Y 0.07 K 0.07 C 0.06 C Shift Assignments>> C :: 174.390 CA :: 54.180 CB :: 40.896 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 :: 8.855 HA :: 5.213 HB2 :: 2.814 HB3 :: 2.531 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 123.972 Ave N Shift Values>> N :: 120.65(3.86) 1.M11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 A 0.33 M 0.22 I 0.01 C Shift Assignments>> C :: 174.310 CA :: 54.872 CB :: 37.556 CG :: 31.481 CE :: 17.445 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 9.036 HA :: 4.954 HB2 :: 2.262 HB3 :: 2.009 HG2 :: 2.607 HG3 :: 2.462 HE1 :: 2.009 HE2 :: 2.009 HE3 :: 2.009 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 :: 120.764 Ave N Shift Values>> N :: 120.09(3.57) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 M 0.29 E 0.28 Q 0.03 C Shift Assignments>> C :: 174.827 CA :: 55.778 CB :: 32.110 CG :: 36.104 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 :: 8.581 HA :: 5.278 HB2 :: 1.873 HB3 :: 1.916 HG2 :: 1.922 HG3 :: 1.920 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 :: 123.155 Ave N Shift Values>> N :: 120.67(3.48) 1.I13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.67 C 0.32 C Shift Assignments>> C :: 176.152 CA :: 61.105 CB :: 40.063 CG1 :: 26.612 CG2 :: 16.922 CD1 :: 12.397 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 :: 8.588 HA :: 4.191 HB :: 1.322 HG12 :: 0.742 HG13 :: 0.945 HG21 :: 0.600 HG22 :: 0.600 HG23 :: 0.600 HD11 :: -0.020 HD12 :: -0.020 HD13 :: -0.020 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 :: 125.122 Ave N Shift Values>> N :: 121.46(4.28) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 F 0.18 Y 0.16 N 0.14 L 0.13 C 0.09 I 0.01 K 0.01 C Shift Assignments>> C :: 175.861 CA :: 55.437 CB :: 39.898 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.449 HA :: 4.335 HB2 :: 3.040 HB3 :: 2.657 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 :: 129.429 Ave N Shift Values>> N :: 120.65(3.86) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.956 CA :: 45.544 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.760 HA2 :: 3.723 HA3 :: 4.199 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 103.770 Ave N Shift Values>> N :: 109.67(3.87) 1.Q16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.27 Q 0.26 C 0.24 E 0.12 K 0.08 C Shift Assignments>> C :: 174.345 CA :: 54.787 CB :: 30.798 CG :: 34.412 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 :: 8.075 HA :: 4.677 HB2 :: 2.390 HB3 :: 2.198 HG2 :: 2.398 HG3 :: 2.363 HE21 :: 7.681 HE22 :: 7.040 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 :: 120.816 NE2 :: 113.877 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.37 R 0.17 C Shift Assignments>> C :: 175.266 CA :: 55.818 CB :: 35.019 CG :: 25.361 CD :: 29.331 CE :: 42.058 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 :: 8.629 HA :: 4.998 HB2 :: 1.760 HB3 :: 1.792 HG2 :: 1.423 HG3 :: 1.337 HD2 :: 1.667 HD3 :: 1.669 HE2 :: 2.958 HE3 :: 2.958 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 :: 124.327 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.53 C 0.26 L 0.13 R 0.05 A 0.01 C Shift Assignments>> C :: 173.879 CA :: 54.749 CB :: 45.130 CG :: 27.978 CD1 :: 23.949 CD2 :: 27.070 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 :: 8.758 HA :: 4.550 HB2 :: 1.774 HB3 :: 1.287 HG :: 1.399 HD11 :: 0.855 HD12 :: 0.855 HD13 :: 0.855 HD21 :: 0.878 HD22 :: 0.878 HD23 :: 0.878 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 :: 124.672 Ave N Shift Values>> N :: 121.86(3.9) 1.R19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.34 G 0.13 K 0.05 C Shift Assignments>> C :: 174.583 CA :: 54.802 CB :: 32.142 CG :: 27.602 CD :: 43.747 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 :: 8.686 HA :: 5.298 HB2 :: 1.830 HB3 :: 1.758 HG2 :: 1.638 HG3 :: 1.666 HD2 :: 3.206 HD3 :: 3.206 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 128.067 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.D20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.2 R 0.04 C 0.03 D 0.03 F 0.01 C Shift Assignments>> C :: 173.752 CA :: 53.522 CB :: 44.929 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 :: 8.754 HA :: 4.904 HB2 :: 2.640 HB3 :: 2.448 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 123.358 Ave N Shift Values>> N :: 120.65(3.86) 1.A21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.71 L 0.19 C 0.07 HN Overlap>> 1.V5 1.V5 C Shift Assignments>> C :: 175.447 CA :: 51.705 CB :: 21.718 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 9.159 HA :: 5.204 HB1 :: 1.405 HB2 :: 1.405 HB3 :: 1.405 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.038 Ave N Shift Values>> N :: 123.23(3.54) 1.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.68 C 0.31 C Shift Assignments>> C :: 173.723 CA :: 56.157 CB :: 39.754 CD1 :: 132.798 CD2 :: 132.798 CE1 :: 130.487 CE2 :: 130.487 CZ :: 128.936 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 :: 8.435 HA :: 5.035 HB2 :: 3.201 HB3 :: 3.546 HD1 :: 7.055 HD2 :: 7.055 HE1 :: 7.038 HE2 :: 7.038 HZ :: 6.961 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 118.522 Ave N Shift Values>> N :: 120.45(4.18) 1.T23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.72 C 0.27 C Shift Assignments>> C :: 173.128 CA :: 60.719 CB :: 71.292 CG2 :: 22.642 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 :: 8.656 HA :: 5.052 HB :: 3.894 HG21 :: 1.039 HG22 :: 1.039 HG23 :: 1.039 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 :: 112.593 Ave N Shift Values>> N :: 115.42(4.75) 1.W24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.54 C 0.45 C Shift Assignments>> C :: 174.156 CA :: 55.818 CB :: 32.118 CD1 :: 127.336 CE3 :: 119.362 CZ2 :: 114.106 CZ3 :: 120.726 CH2 :: 123.129 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 :: 9.279 HA :: 4.492 HB2 :: 3.021 HB3 :: 2.833 HD1 :: 6.750 HE1 :: 10.407 HE3 :: 7.043 HZ2 :: 7.410 HZ3 :: 6.337 HH2 :: 6.710 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 :: 125.473 NE1 :: 130.854 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.69 C 0.1 D 0.09 Y 0.03 F 0.03 L 0.01 C Shift Assignments>> C :: 175.886 CA :: 51.508 CB :: 38.235 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 :: 7.779 HA :: 4.911 HB2 :: 2.419 HB3 :: 2.718 HD21 :: 7.632 HD22 :: 7.036 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 :: 126.005 ND2 :: 112.032 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.49 C 0.46 A 0.04 C Shift Assignments>> C :: 177.346 CA :: 56.710 CB :: 31.786 CG :: 32.485 CE :: 16.515 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 9.009 HA :: 4.483 HB2 :: 2.225 HB3 :: 2.081 HG2 :: 2.566 HG3 :: 2.647 HE1 :: 2.138 HE2 :: 2.138 HE3 :: 2.138 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 :: 124.261 Ave N Shift Values>> N :: 120.09(3.57) 1.N27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 D 0.15 C 0.09 Y 0.06 F 0.06 L 0.03 C Shift Assignments>> C :: 174.979 CA :: 52.780 CB :: 38.682 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 :: 8.349 HA :: 4.837 HB2 :: 2.707 HB3 :: 2.930 HD21 :: 7.795 HD22 :: 6.974 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 115.829 ND2 :: 112.656 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 C 0.4 I 0.06 M 0.04 K 0.04 Q 0.01 C Shift Assignments>> C :: 176.849 CA :: 56.885 CB :: 29.937 CG :: 37.082 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 :: 7.507 HA :: 4.029 HB2 :: 1.932 HB3 :: 1.957 HG2 :: 2.144 HG3 :: 2.144 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 :: 122.024 Ave N Shift Values>> N :: 120.67(3.48) 1.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.39 R 0.11 G 0.01 C Shift Assignments>> C :: 176.790 CA :: 56.317 CB :: 33.895 CG :: 24.548 CD :: 28.760 CE :: 42.332 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 :: 8.685 HA :: 4.523 HB2 :: 1.738 HB3 :: 1.951 HG2 :: 1.480 HG3 :: 1.475 HD2 :: 1.704 HD3 :: 1.654 HE2 :: 3.025 HE3 :: 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 :: 125.291 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.32 R 0.06 G 0.05 HN Overlap>> 1.Q75 1.Q75 C Shift Assignments>> C :: 177.093 CA :: 56.312 CB :: 43.093 CG :: 27.226 CD1 :: 24.865 CD2 :: 23.377 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 :: 8.471 HA :: 4.469 HB2 :: 1.633 HB3 :: 1.773 HG :: 1.621 HD11 :: 0.949 HD12 :: 0.949 HD13 :: 0.949 HD21 :: 0.897 HD22 :: 0.897 HD23 :: 0.897 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 :: 121.170 Ave N Shift Values>> N :: 121.86(3.9) 1.M31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 C 0.33 A 0.12 C Shift Assignments>> C :: 175.507 CA :: 55.034 CB :: 33.412 CG :: 31.638 CE :: 16.392 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 :: 8.542 HA :: 4.869 HB2 :: 1.978 HB3 :: 2.044 HG2 :: 2.650 HG3 :: 2.541 HE1 :: 2.027 HE2 :: 2.027 HE3 :: 2.027 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 :: 119.873 Ave N Shift Values>> N :: 120.09(3.57) 1.T32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.75 C 0.24 C Shift Assignments>> C :: 174.390 CA :: 59.471 CB :: 69.533 CG2 :: 22.264 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 :: 7.791 HA :: 5.082 HB :: 4.826 HG1 :: 6.106 HG21 :: 1.487 HG22 :: 1.487 HG23 :: 1.487 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 :: 115.599 Ave N Shift Values>> N :: 115.42(4.75) 1.P33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 178.571 CA :: 66.245 CB :: 32.120 CG :: 28.026 CD :: 50.702 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 :: 4.150 HB2 :: 2.018 HB3 :: 1.771 HG2 :: 1.254 HG3 :: 1.874 HD2 :: 4.158 HD3 :: 3.920 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.E34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.74 C 0.24 C Shift Assignments>> C :: 177.875 CA :: 62.818 CB :: 28.301 CG :: 38.386 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 :: 9.213 HA :: 3.812 HB2 :: 2.183 HB3 :: 1.926 HG2 :: 2.662 HG3 :: 1.977 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 :: 119.981 Ave N Shift Values>> N :: 120.67(3.48) 1.M35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 M 0.39 I 0.01 C Shift Assignments>> C :: 179.054 CA :: 59.213 CB :: 34.624 CG :: 31.968 CE :: 17.110 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.082 HA :: 4.179 HB2 :: 2.328 HB3 :: 2.401 HG2 :: 2.704 HG3 :: 2.704 HE1 :: 2.288 HE2 :: 2.288 HE3 :: 2.288 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 :: 120.995 Ave N Shift Values>> N :: 120.09(3.57) 1.F36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.75 C 0.24 HN Overlap>> 1.F51 1.F51 C Shift Assignments>> C :: 177.351 CA :: 61.626 CB :: 40.151 CD1 :: 131.477 CD2 :: 131.477 CE1 :: 131.466 CE2 :: 131.466 CZ :: 130.124 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 :: 8.543 HA :: 4.182 HB2 :: 3.249 HB3 :: 3.486 HD1 :: 7.084 HD2 :: 7.084 HE1 :: 6.860 HE2 :: 6.860 HZ :: 6.600 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 :: 119.468 Ave N Shift Values>> N :: 120.45(4.18) 1.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 175.630 CA :: 62.892 CB :: 64.000 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.263 HA :: 3.961 HB2 :: 4.354 HB3 :: 3.906 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.007 Ave N Shift Values>> N :: 116.28(3.52) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.27 I 0.26 K 0.02 M 0.01 C Shift Assignments>> C :: 178.989 CA :: 60.214 CB :: 29.657 CG :: 36.802 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 :: 8.119 HA :: 3.743 HB2 :: 2.259 HB3 :: 2.088 HG2 :: 2.531 HG3 :: 2.258 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 :: 122.649 Ave N Shift Values>> N :: 120.67(3.48) 1.I39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 C 0.12 C Shift Assignments>> C :: 178.053 CA :: 64.990 CB :: 38.063 CG1 :: 28.953 CG2 :: 17.001 CD1 :: 13.680 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.421 HA :: 3.684 HB :: 1.738 HG12 :: 1.070 HG13 :: 1.737 HG21 :: 0.785 HG22 :: 0.785 HG23 :: 0.785 HD11 :: 0.876 HD12 :: 0.876 HD13 :: 0.876 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.296 Ave N Shift Values>> N :: 121.46(4.28) 1.L40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.39 R 0.02 G 0.01 C Shift Assignments>> C :: 179.092 CA :: 58.085 CB :: 42.143 CG :: 26.676 CD1 :: 24.838 CD2 :: 24.840 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 :: 7.780 HA :: 3.882 HB2 :: 1.220 HB3 :: 1.412 HG :: 1.308 HD11 :: 0.671 HD12 :: 0.671 HD13 :: 0.671 HD21 :: 0.671 HD22 :: 0.671 HD23 :: 0.671 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 :: 120.863 Ave N Shift Values>> N :: 121.86(3.9) 1.C41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.49 I 0.38 C 0.1 C Shift Assignments>> C :: 176.981 CA :: 64.683 CB :: 26.134 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.105 HA :: 3.771 HB2 :: 3.033 HB3 :: 2.818 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 :: 113.863 Ave N Shift Values>> N :: 120.17(4.64) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 L 0.17 K 0.16 Y 0.16 D 0.13 C 0.08 I 0.02 R 0.01 N 0.01 C Shift Assignments>> C :: 178.589 CA :: 57.052 CB :: 41.124 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 :: 7.591 HA :: 4.524 HB2 :: 2.775 HB3 :: 2.775 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 :: 119.442 Ave N Shift Values>> N :: 120.65(3.86) 1.D43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 Y 0.19 L 0.15 K 0.15 D 0.11 C 0.09 I 0.03 R 0.01 N 0.01 C Shift Assignments>> C :: 178.313 CA :: 57.385 CB :: 41.015 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 :: 8.265 HA :: 4.353 HB2 :: 2.590 HB3 :: 2.753 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 :: 120.028 Ave N Shift Values>> N :: 120.65(3.86) 1.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.22 A 0.11 R 0.08 G 0.01 C Shift Assignments>> C :: 175.677 CA :: 54.454 CB :: 42.384 CG :: 26.958 CD1 :: 25.914 CD2 :: 22.203 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 :: 7.945 HA :: 4.336 HB2 :: 1.512 HB3 :: 1.486 HG :: 1.689 HD11 :: 0.804 HD12 :: 0.804 HD13 :: 0.804 HD21 :: 0.811 HD22 :: 0.811 HD23 :: 0.811 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.261 Ave N Shift Values>> N :: 121.86(3.9) 1.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.2 Y 0.18 D 0.18 F 0.17 C 0.12 L 0.08 I 0.02 C Shift Assignments>> C :: 174.905 CA :: 55.346 CB :: 39.153 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 :: 7.666 HA :: 4.366 HB2 :: 3.087 HB3 :: 2.534 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 :: 119.151 Ave N Shift Values>> N :: 120.65(3.86) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.4 G 0.25 L 0.17 C 0.14 R 0.02 HN Overlap>> 1.I63 1.I63 C Shift Assignments>> C :: 177.189 CA :: 52.686 CB :: 43.731 CG :: 25.895 CD1 :: 21.586 CD2 :: 25.771 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 :: 8.180 HA :: 4.382 HB2 :: 1.229 HB3 :: 0.749 HG :: 1.235 HD11 :: 0.216 HD12 :: 0.216 HD13 :: 0.216 HD21 :: 0.211 HD22 :: 0.211 HD23 :: 0.211 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 :: 117.759 Ave N Shift Values>> N :: 121.86(3.9) 1.N47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.66 D 0.14 C 0.08 F 0.03 Y 0.03 L 0.02 C Shift Assignments>> C :: 174.665 CA :: 51.175 CB :: 38.781 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 :: 8.511 HA :: 4.824 HB2 :: 3.403 HB3 :: 3.079 HD21 :: 7.962 HD22 :: 7.109 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 :: 120.418 ND2 :: 112.326 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.82 C 0.17 C Shift Assignments>> C :: 179.432 CA :: 64.703 CB :: 32.512 CG :: 27.513 CD :: 51.108 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 :: 4.754 HB2 :: 2.088 HB3 :: 2.359 HG2 :: 2.119 HG3 :: 2.118 HD2 :: 4.379 HD3 :: 4.064 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 0.54 C 0.42 R 0.02 C Shift Assignments>> C :: 178.635 CA :: 57.605 CB :: 41.577 CG :: 27.483 CD1 :: 24.835 CD2 :: 23.243 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 :: 7.735 HA :: 4.097 HB2 :: 1.849 HB3 :: 1.598 HG :: 1.744 HD11 :: 1.020 HD12 :: 1.020 HD13 :: 1.020 HD21 :: 0.943 HD22 :: 0.943 HD23 :: 0.943 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 116.968 Ave N Shift Values>> N :: 121.86(3.9) 1.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.81 C 0.18 C Shift Assignments>> C :: 177.152 CA :: 61.754 CB :: 68.664 CG2 :: 22.709 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 :: 7.051 HA :: 4.250 HB :: 3.962 HG21 :: 1.023 HG22 :: 1.023 HG23 :: 1.023 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 :: 105.491 Ave N Shift Values>> N :: 115.42(4.75) 1.F51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.79 C 0.19 HN Overlap>> 1.F36 1.F36 C Shift Assignments>> C :: 177.621 CA :: 63.167 CB :: 40.992 CD1 :: 131.901 CD2 :: 131.901 CE1 :: 131.883 CE2 :: 131.883 CZ :: 129.848 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 :: 8.516 HA :: 4.234 HB2 :: 2.822 HB3 :: 3.173 HD1 :: 7.419 HD2 :: 7.419 HE1 :: 7.307 HE2 :: 7.307 HZ :: 7.298 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 :: 119.432 Ave N Shift Values>> N :: 120.45(4.18) 1.V52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.89 V 0.1 C Shift Assignments>> C :: 175.064 CA :: 69.544 CB :: 28.155 CG1 :: 25.418 CG2 :: 20.580 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 :: 8.339 HA :: 3.864 HB :: 2.617 HG11 :: 1.114 HG12 :: 1.114 HG13 :: 1.114 HG21 :: 1.014 HG22 :: 1.014 HG23 :: 1.014 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.840 Ave N Shift Values>> N :: 121.14(4.54) 1.P53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.23 C Shift Assignments>> C :: 179.782 CA :: 65.139 CB :: 30.615 CG :: 28.223 CD :: 49.412 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 :: 4.406 HB2 :: 2.303 HB3 :: 1.858 HG2 :: 2.022 HG3 :: 2.058 HD2 :: 3.599 HD3 :: 3.512 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.A54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.6 M 0.25 C 0.06 L 0.03 V 0.02 I 0.01 C Shift Assignments>> C :: 180.518 CA :: 55.070 CB :: 19.617 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.639 HA :: 4.162 HB1 :: 1.409 HB2 :: 1.409 HB3 :: 1.409 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.075 Ave N Shift Values>> N :: 123.23(3.54) 1.I55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 177.484 CA :: 66.050 CB :: 38.403 CG1 :: 29.194 CG2 :: 18.832 CD1 :: 15.435 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 :: 9.009 HA :: 3.584 HB :: 1.985 HG12 :: 0.902 HG13 :: 2.178 HG21 :: 1.038 HG22 :: 1.038 HG23 :: 1.038 HD11 :: 0.842 HD12 :: 0.842 HD13 :: 0.842 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.095 Ave N Shift Values>> N :: 121.46(4.28) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.63 A 0.22 I 0.09 C 0.03 HN Overlap>> 1.E2 1.E2 C Shift Assignments>> C :: 179.485 CA :: 56.160 CB :: 18.175 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.503 HA :: 3.673 HB1 :: 1.385 HB2 :: 1.385 HB3 :: 1.385 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.792 Ave N Shift Values>> N :: 123.23(3.54) 1.S57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.542 CA :: 61.440 CB :: 62.953 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.822 HA :: 4.176 HB2 :: 3.940 HB3 :: 4.003 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 :: 110.264 Ave N Shift Values>> N :: 116.28(3.52) 1.A58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.52 A 0.38 I 0.04 C 0.03 C Shift Assignments>> C :: 180.317 CA :: 55.354 CB :: 18.345 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.637 HA :: 4.222 HB1 :: 1.485 HB2 :: 1.485 HB3 :: 1.485 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.145 Ave N Shift Values>> N :: 123.23(3.54) 1.I59 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.84 C 0.15 C Shift Assignments>> C :: 177.416 CA :: 66.148 CB :: 38.571 CG1 :: 29.432 CG2 :: 15.953 CD1 :: 15.012 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 :: 8.418 HA :: 3.321 HB :: 1.616 HG12 :: 0.721 HG13 :: 2.010 HG21 :: -0.137(S) HG22 :: -0.137(S) HG23 :: -0.137(S) HD11 :: 0.794 HD12 :: 0.794 HD13 :: 0.794 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.810 Ave N Shift Values>> N :: 121.46(4.28) 1.R60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.74 G 0.09 K 0.08 R 0.06 C Shift Assignments>> C :: 178.595 CA :: 60.962 CB :: 29.852 CG :: 30.037 CD :: 43.039 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 :: 8.066 HA :: 3.673 HB2 :: 1.792 HB3 :: 1.793 HG2 :: 1.435 HG3 :: 1.435 HD2 :: 3.109 HD3 :: 3.218 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 :: 116.870 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.Q61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 Q 0.24 K 0.24 E 0.09 R 0.04 I 0.03 M 0.01 C Shift Assignments>> C :: 178.886 CA :: 58.962 CB :: 28.684 CG :: 34.132 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 :: 8.344 HA :: 4.061 HB2 :: 2.196 HB3 :: 2.196 HG2 :: 2.550 HG3 :: 2.395 HE21 :: 7.401 HE22 :: 6.815 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 :: 117.425 NE2 :: 111.710 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.34 I 0.12 K 0.09 Q 0.05 M 0.02 C Shift Assignments>> C :: 178.764 CA :: 59.130 CB :: 29.470 CG :: 35.976 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 :: 7.763 HA :: 4.143 HB2 :: 2.205 HB3 :: 1.980 HG2 :: 2.711 HG3 :: 2.384 HE21 :: 7.289 HE22 :: 7.237 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 :: 118.400 NE2 :: 111.582 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.9 C 0.09 HN Overlap>> 1.L46 1.L46 C Shift Assignments>> C :: 178.181 CA :: 65.082 CB :: 38.358 CG1 :: 27.509 CG2 :: 17.399 CD1 :: 13.825 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 :: 8.201 HA :: 3.998 HB :: 1.946 HG12 :: 0.974 HG13 :: 1.425 HG21 :: 0.823 HG22 :: 0.823 HG23 :: 0.823 HD11 :: 0.261 HD12 :: 0.261 HD13 :: 0.261 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 117.661 Ave N Shift Values>> N :: 121.46(4.28) 1.E64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.37 I 0.13 K 0.05 Q 0.02 M 0.02 C Shift Assignments>> C :: 177.536 CA :: 58.564 CB :: 29.605 CG :: 36.606 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 :: 7.907 HA :: 4.133 HB2 :: 2.116 HB3 :: 2.117 HG2 :: 2.342 HG3 :: 2.440 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 :: 119.270 Ave N Shift Values>> N :: 120.67(3.48) 1.S65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.830 CA :: 58.738 CB :: 63.995 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.679 HA :: 4.464 HB2 :: 3.943 HB3 :: 3.943 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 :: 111.863 Ave N Shift Values>> N :: 116.28(3.52) 1.Y66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.6 C 0.39 C Shift Assignments>> C :: 174.083 CA :: 57.712 CB :: 38.603 CD1 :: 133.817 CD2 :: 133.817 CE1 :: 118.304 CE2 :: 118.304 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 :: 7.626 HA :: 4.714 HB2 :: 3.202 HB3 :: 3.064 HD1 :: 7.207 HD2 :: 7.207 HE1 :: 6.853 HE2 :: 6.853 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 :: 125.612 Ave N Shift Values>> N :: 120.52(4.2) 1.P67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 176.864 CA :: 63.307 CB :: 31.503 CG :: 27.570 CD :: 50.614 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 :: 4.508 HB2 :: 2.213 HB3 :: 1.933 HG2 :: 1.927 HG3 :: 1.927 HD2 :: 3.014 HD3 :: 3.786 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.T68 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 :: 174.823 CA :: 62.068 CB :: 69.846 CG2 :: 21.880 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 :: 8.204 HA :: 4.355 HB :: 4.353 HG21 :: 1.320 HG22 :: 1.320 HG23 :: 1.320 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 :: 114.175 Ave N Shift Values>> N :: 115.42(4.75) 1.D69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.22 K 0.12 F 0.1 N 0.08 Y 0.08 C 0.05 R 0.01 HN Overlap>> 1.E73 1.E73 C Shift Assignments>> C :: 176.386 CA :: 54.695 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 :: 8.375 HA :: 4.648 HB2 :: 2.715 HB3 :: 2.687 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 :: 121.884 Ave N Shift Values>> N :: 120.65(3.86) 1.S70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.431 CA :: 58.692 CB :: 63.875 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.207 HA :: 4.446 HB2 :: 3.847 HB3 :: 3.847 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.615 Ave N Shift Values>> N :: 116.28(3.52) 1.I71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 176.203 CA :: 61.324 CB :: 38.584 CG1 :: 27.385 CG2 :: 17.626 CD1 :: 13.145 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 :: 8.073 HA :: 4.196 HB :: 1.932 HG12 :: 1.209 HG13 :: 1.492 HG21 :: 0.923 HG22 :: 0.923 HG23 :: 0.923 HD11 :: 0.892 HD12 :: 0.892 HD13 :: 0.892 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 122.234 Ave N Shift Values>> N :: 121.46(4.28) 1.L72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 C 0.28 R 0.04 A 0.01 G 0.01 C Shift Assignments>> C :: 177.348 CA :: 55.157 CB :: 42.371 CG :: 27.007 CD1 :: 23.488 CD2 :: 24.966 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 :: 8.255 HA :: 4.381 HB2 :: 1.602 HB3 :: 1.669 HG :: 1.646 HD11 :: 0.891 HD12 :: 0.891 HD13 :: 0.891 HD21 :: 0.949 HD22 :: 0.949 HD23 :: 0.949 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 :: 125.822 Ave N Shift Values>> N :: 121.86(3.9) 1.E73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 C 0.35 M 0.11 K 0.04 Q 0.04 I 0.02 HN Overlap>> 1.D69 1.D69 C Shift Assignments>> C :: 176.190 CA :: 56.663 CB :: 30.461 CG :: 36.374 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 :: 8.366 HA :: 4.276 HB2 :: 1.961 HB3 :: 2.057 HG2 :: 2.283 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 :: 121.907 Ave N Shift Values>> N :: 120.67(3.48) 1.D74 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 :: 176.430 CA :: 54.547 CB :: 41.197 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 :: 8.387 HA :: 4.594 HB2 :: 2.682 HB3 :: 2.743 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 :: 121.439 Ave N Shift Values>> N :: 120.65(3.86) 1.Q75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.27 C 0.23 E 0.07 M 0.04 R 0.03 HN Overlap>> 1.L30 1.L30 C Shift Assignments>> C :: 176.384 CA :: 55.844 CB :: 29.151 CG :: 33.923 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 :: 8.441 HA :: 4.405 HB2 :: 1.998 HB3 :: 2.236 HG2 :: 2.389 HG3 :: 2.389 HE21 :: 7.576 HE22 :: 6.863 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 :: 121.279 NE2 :: 112.747 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.S76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.557 CA :: 59.250 CB :: 63.890 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.412 HA :: 4.382 HB2 :: 3.942 HB3 :: 3.898 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.867 Ave N Shift Values>> N :: 116.28(3.52) 1.D77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 L 0.21 F 0.1 N 0.1 K 0.09 Y 0.08 C 0.06 R 0.01 C Shift Assignments>> C :: 176.322 CA :: 54.545 CB :: 41.012 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 :: 8.410 HA :: 4.612 HB2 :: 2.746 HB3 :: 2.688 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 :: 122.060 Ave N Shift Values>> N :: 120.65(3.86) 1.Q78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.31 K 0.27 C 0.23 E 0.07 M 0.05 R 0.03 C Shift Assignments>> C :: 175.946 CA :: 55.899 CB :: 29.217 CG :: 33.889 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 :: 8.257 HA :: 4.310 HB2 :: 1.982 HB3 :: 2.182 HG2 :: 2.378 HG3 :: 2.378 HE21 :: 6.857 HE22 :: 7.560 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 :: 120.289 NE2 :: 112.866 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.48 C 0.39 G 0.07 K 0.04 C Shift Assignments>> C :: 176.067 CA :: 56.352 CB :: 30.781 CG :: 27.078 CD :: 43.441 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 :: 8.224 HA :: 4.324 HB2 :: 1.829 HB3 :: 1.827 HG2 :: 1.644 HG3 :: 1.619 HD2 :: 3.222 HD3 :: 3.222 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 121.560 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.V80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.68 C 0.31 C Shift Assignments>> C :: 175.693 CA :: 62.458 CB :: 32.762 CG1 :: 21.232 CG2 :: 20.790 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 :: 8.148 HA :: 4.102 HB :: 2.045 HG11 :: 0.907 HG12 :: 0.907 HG13 :: 0.907 HG21 :: 0.936 HG22 :: 0.936 HG23 :: 0.936 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.694 Ave N Shift Values>> N :: 121.14(4.54) 1.I81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.34 C Shift Assignments>> C :: 175.767 CA :: 60.754 CB :: 38.632 CG1 :: 27.288 CG2 :: 17.432 CD1 :: 12.545 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 :: 8.293 HA :: 4.192 HB :: 1.836 HG12 :: 1.190 HG13 :: 1.489 HG21 :: 0.868 HG22 :: 0.868 HG23 :: 0.868 HD11 :: 0.854 HD12 :: 0.854 HD13 :: 0.854 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 :: 126.194 Ave N Shift Values>> N :: 121.46(4.28) 1.I82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.66 C 0.33 C Shift Assignments>> C :: 175.099 CA :: 60.956 CB :: 38.453 CG1 :: 27.295 CG2 :: 17.462 CD1 :: 12.521 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 :: 8.343 HA :: 4.182 HB :: 1.876 HG12 :: 1.197 HG13 :: 1.493 HG21 :: 0.919 HG22 :: 0.919 HG23 :: 0.919 HD11 :: 0.859 HD12 :: 0.859 HD13 :: 0.859 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 :: 127.383 Ave N Shift Values>> N :: 121.46(4.28) 1.K83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.44 R 0.08 C Shift Assignments>> C :: 180.988 CA :: 57.739 CB :: 33.943 CG :: 24.755 CD :: 29.205 CE :: 42.227 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 :: 7.986 HA :: 4.186 HB2 :: 1.720 HB3 :: 1.808 HG2 :: 1.391 HG3 :: 1.391 HD2 :: 1.684 HD3 :: 1.684 HE2 :: 3.000 HE3 :: 3.000 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 :: 131.476 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) ########################################################################### Overall Results: #Consistent: 82 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 83 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 83 #Suspicious: 0 C Shift Results: #Consistent: 387 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 624 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 86 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.I59 HG21 = -0.137(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.8152e-04 1.I59 HG22 = -0.137(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.8152e-04 1.I59 HG23 = -0.137(S), Expected = 0.77, Std = 0.2700, ChiSquare = 7.8152e-04