Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> CA :: 45.408 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 176.198 CA :: 58.354 CB :: 63.877 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.21 K 0.19 C 0.16 Q 0.12 R 0.11 H 0.1 E 0.05 V 0.01 C Shift Assignments>> C :: 176.118 CA :: 55.752 CB :: 32.636 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 :: 8.570 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 122.586 Ave N Shift Values>> N :: 120.09(3.57) 1.A4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.83 M 0.14 C 0.01 C Shift Assignments>> C :: 177.661 CA :: 52.839 CB :: 18.955 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.318 HA :: 4.295 HB1 :: 1.402 HB2 :: 1.402 HB3 :: 1.402 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.282 Ave N Shift Values>> N :: 123.23(3.54) 1.Q5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 H 0.17 E 0.15 K 0.14 R 0.14 C 0.13 M 0.05 C Shift Assignments>> C :: 176.138 CA :: 56.176 CB :: 29.549 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 :: 8.287 HE21 :: 6.859 HE22 :: 7.537 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.378 NE2 :: 112.393 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.E6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 R 0.17 E 0.17 Q 0.15 C 0.14 K 0.09 M 0.07 C Shift Assignments>> C :: 176.797 CA :: 56.747 CB :: 30.189 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 :: 8.447 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 :: 122.225 Ave N Shift Values>> N :: 120.67(3.48) 1.T7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.394 CA :: 61.958 CB :: 69.848 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 :: 8.184 HA :: 4.355 HB :: 4.148 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 :: 114.748 Ave N Shift Values>> N :: 115.42(4.75) 1.N8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.12 Y 0.11 F 0.11 L 0.07 C Shift Assignments>> C :: 175.024 CA :: 53.732 CB :: 38.900 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 :: 8.450 HA :: 4.725 HB2 :: 2.790 HB3 :: 2.894 HD21 :: 6.947 HD22 :: 7.624 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 :: 120.826 ND2 :: 112.604 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.18 H 0.17 K 0.15 E 0.14 R 0.14 C 0.13 M 0.05 C Shift Assignments>> C :: 175.877 CA :: 55.909 CB :: 29.524 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 :: 8.343 HE21 :: 6.838 HE22 :: 7.514 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 :: 120.651 NE2 :: 112.493 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.83 C 0.16 C Shift Assignments>> C :: 174.899 CA :: 60.089 CB :: 69.769 CG2 :: 20.212 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 8.238 HA :: 4.576 HB :: 4.148 HG21 :: 1.343 HG22 :: 1.343 HG23 :: 1.343 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 :: 118.161 Ave N Shift Values>> N :: 115.42(4.75) 1.P11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 177.088 CA :: 63.350 CB :: 32.122 CD :: 51.125 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 :: 4.414 HB2 :: 2.035 HB3 :: 2.305 HD2 :: 3.706 HD3 :: 3.827 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.G12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.57 L 0.22 R 0.1 C 0.04 F 0.02 Y 0.01 C Shift Assignments>> C :: 171.425 CA :: 44.594 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.096 HA2 :: 3.931 HA3 :: 4.156 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.201 Ave N Shift Values>> N :: 109.67(3.87) 1.P13 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 :: 176.271 CA :: 62.934 CB :: 32.090 CG :: 27.090 CD :: 49.697 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 :: 4.351 HB2 :: 1.577 HB3 :: 2.022 HG2 :: 1.716 HG3 :: 1.775 HD2 :: 3.467 HD3 :: 3.530 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.M14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 C 0.26 Q 0.19 E 0.11 K 0.02 C Shift Assignments>> C :: 175.969 CA :: 54.613 CB :: 34.491 CG :: 31.548 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 :: 8.548 HA :: 4.638 HB2 :: 2.022 HG2 :: 2.506 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 :: 120.120 Ave N Shift Values>> N :: 120.09(3.57) 1.L15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.33 A 0.06 R 0.05 C Shift Assignments>> C :: 176.495 CA :: 55.200 CB :: 41.782 CG :: 27.407 CD1 :: 22.512 CD2 :: 25.279 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 :: 8.633 HA :: 4.263 HB2 :: 1.610 HG :: 1.603 HD11 :: 0.418 HD12 :: 0.418 HD13 :: 0.418 HD21 :: 0.836 HD22 :: 0.836 HD23 :: 0.836 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 :: 125.183 Ave N Shift Values>> N :: 121.86(3.9) 1.C16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 V 0.15 E 0.12 R 0.11 H 0.09 Q 0.06 K 0.04 P 0.03 M 0.03 C Shift Assignments>> C :: 178.952 CA :: 60.552 CB :: 30.414 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.151 HA :: 4.312 HB2 :: 2.562 HB3 :: 3.398 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 :: 124.705 Ave N Shift Values>> N :: 120.17(4.64) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.771 CA :: 60.685 CB :: 63.408 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.225 HA :: 4.244 HB2 :: 3.968 HB3 :: 4.079 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 :: 126.720 Ave N Shift Values>> N :: 116.28(3.52) 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 176.819 CA :: 63.160 CB :: 69.408 CG2 :: 22.425 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 :: 8.687 HA :: 4.429 HB :: 4.598 HG21 :: 1.460 HG22 :: 1.460 HG23 :: 1.460 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 :: 115.417 Ave N Shift Values>> N :: 115.42(4.75) 1.G19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 175.631 CA :: 45.801 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.989 HA2 :: 3.887 HA3 :: 4.253 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.287 Ave N Shift Values>> N :: 109.67(3.87) 1.C20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 E 0.15 R 0.12 H 0.11 V 0.09 Q 0.08 K 0.07 M 0.03 P 0.01 C Shift Assignments>> C :: 176.101 CA :: 60.113 CB :: 30.100 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.335 HA :: 4.288 HB2 :: 2.677 HB3 :: 3.269 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 :: 119.655 Ave N Shift Values>> N :: 120.17(4.64) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.972 CA :: 45.346 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.891 HA2 :: 3.422 HA3 :: 4.227 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.719 Ave N Shift Values>> N :: 109.67(3.87) 1.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.34 F 0.3 C 0.2 N 0.05 L 0.05 E 0.02 M 0.01 C Shift Assignments>> C :: 175.205 CA :: 57.225 CB :: 38.855 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 :: 8.913 HA :: 4.621 HB2 :: 3.313 HB3 :: 3.394 HD1 :: 7.676 HD2 :: 7.676 HE1 :: 7.403 HE2 :: 7.403 HZ :: 7.342 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.319 Ave N Shift Values>> N :: 120.45(4.18) 1.Y23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.36 F 0.29 C 0.27 E 0.04 C Shift Assignments>> C :: 176.695 CA :: 59.605 CB :: 38.321 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.540 HA :: 4.714 HB2 :: 2.885 HB3 :: 3.151 HD1 :: 7.067 HD2 :: 7.067 HE1 :: 6.784 HE2 :: 6.784 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 118.787 Ave N Shift Values>> N :: 120.52(4.2) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 L 0.31 G 0.08 F 0.05 C 0.03 K 0.03 Y 0.03 C Shift Assignments>> C :: 171.574 CA :: 43.417 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.785 HA2 :: 3.053 HA3 :: 3.955 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.302 Ave N Shift Values>> N :: 109.67(3.87) 1.N25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 L 0.19 C 0.13 F 0.05 K 0.03 Y 0.03 G 0.01 C Shift Assignments>> C :: 175.538 CA :: 49.978 CB :: 41.029 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 :: 6.799 HA :: 5.194 HB2 :: 2.651 HB3 :: 3.396 HD21 :: 7.050 HD22 :: 7.655 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 116.897 ND2 :: 113.055 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.P26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.77 C 0.22 C Shift Assignments>> C :: 178.135 CA :: 64.950 CB :: 32.309 CG :: 27.402 CD :: 51.729 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 :: 4.237 HB2 :: 2.004 HB3 :: 2.397 HG2 :: 2.052 HD2 :: 3.845 HD3 :: 3.945 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.R27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.17 H 0.16 C 0.15 R 0.15 Q 0.15 K 0.12 M 0.05 V 0.01 C Shift Assignments>> C :: 177.195 CA :: 57.384 CB :: 29.887 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 :: 8.426 HA :: 4.257 HB2 :: 1.717 HB3 :: 1.895 HG2 :: 1.646 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 115.128 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.T28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.43 C 0.33 T 0.17 A 0.05 C Shift Assignments>> C :: 175.220 CA :: 58.394 CB :: 66.577 CG2 :: 20.302 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 :: 7.533 HA :: 3.760 HB :: 3.178 HG21 :: 0.484 HG22 :: 0.484 HG23 :: 0.484 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 110.844 Ave N Shift Values>> N :: 115.42(4.75) 1.N29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.72 C 0.26 C Shift Assignments>> C :: 174.575 CA :: 54.136 CB :: 37.968 CG :: 177.831 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 :: 8.122 HA :: 4.408 HB2 :: 2.625 HB3 :: 3.187 HD21 :: 6.798 HD22 :: 6.964 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 117.131 ND2 :: 109.603 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 C Shift Assignments>> C :: 174.168 CA :: 46.012 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.848 HA2 :: 3.396 HA3 :: 4.064 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.571 Ave N Shift Values>> N :: 109.67(3.87) 1.M31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 C 0.33 M 0.15 C Shift Assignments>> C :: 177.589 CA :: 54.416 CB :: 36.705 CG :: 33.580 CE :: 18.303 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.826 HA :: 5.928 HB2 :: 2.271 HB3 :: 2.379 HG2 :: 2.609 HE1 :: 1.805 HE2 :: 1.805 HE3 :: 1.805 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 :: 119.347 Ave N Shift Values>> N :: 120.09(3.57) 1.C32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 R 0.15 E 0.13 H 0.13 K 0.12 M 0.11 Q 0.07 V 0.05 C Shift Assignments>> C :: 175.511 CA :: 58.273 CB :: 31.428 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 10.103 HA :: 4.942 HB2 :: 2.900 HB3 :: 3.447 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 :: 123.829 Ave N Shift Values>> N :: 120.17(4.64) 1.S33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.818 CA :: 62.726 CB :: 62.860 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.597 HA :: 4.196 HB2 :: 4.004 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 113.564 Ave N Shift Values>> N :: 116.28(3.52) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.93 C 0.06 C Shift Assignments>> C :: 178.931 CA :: 66.659 CB :: 32.315 CG1 :: 21.641 CG2 :: 22.573 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 7.737 HA :: 3.755 HB :: 2.279 HG11 :: 0.950 HG12 :: 0.950 HG13 :: 0.950 HG21 :: 1.020 HG22 :: 1.020 HG23 :: 1.020 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 :: 124.072 Ave N Shift Values>> N :: 121.14(4.54) 1.C35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 P 0.31 V 0.28 C Shift Assignments>> C :: 178.934 CA :: 64.623 CB :: 29.205 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.091 HA :: 4.016 HB2 :: 2.990 HB3 :: 3.014 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 :: 125.387 Ave N Shift Values>> N :: 120.17(4.64) 1.Y36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.35 C 0.31 F 0.3 E 0.01 C Shift Assignments>> C :: 176.990 CA :: 61.164 CB :: 38.636 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 :: 9.171 HA :: 4.576 HB2 :: 2.995 HB3 :: 3.277 HD1 :: 7.140 HD2 :: 7.140 HE1 :: 6.805 HE2 :: 6.805 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 :: 121.288 Ave N Shift Values>> N :: 120.52(4.2) 1.K37 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 R 0.15 K 0.01 G 0.01 C Shift Assignments>> C :: 179.437 CA :: 59.957 CB :: 32.204 CG :: 25.271 CD :: 25.292(S) CE :: 42.151 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 7.719 HA :: 3.839 HB2 :: 2.030 HG2 :: 1.459 HD2 :: 1.677 HD3 :: 1.734 HE2 :: 3.012 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 :: 118.479 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 E 0.4 K 0.08 Q 0.03 M 0.01 C Shift Assignments>> C :: 178.622 CA :: 59.533 CB :: 29.241 CG :: 36.295 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 :: 7.691 HA :: 4.059 HB2 :: 2.143 HG2 :: 2.267 HG3 :: 2.439 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 118.991 Ave N Shift Values>> N :: 120.67(3.48) 1.H39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.15 R 0.13 H 0.11 V 0.1 Q 0.07 K 0.06 M 0.04 P 0.01 HN Overlap>> 1.M49 1.M49 C Shift Assignments>> C :: 177.918 CA :: 59.904 CB :: 30.486 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 :: 8.318 HA :: 4.242 HB2 :: 3.073 HB3 :: 3.447 HD2 :: 6.696 HE1 :: 7.691 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 :: 121.172 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 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 0.01 A 0.01 C Shift Assignments>> C :: 180.023 CA :: 57.473 CB :: 41.760 CG :: 26.185 CD1 :: 25.257 CD2 :: 22.426 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 :: 8.228 HA :: 3.718 HB2 :: 1.303 HB3 :: 1.611 HG :: 1.224 HD11 :: 0.627 HD12 :: 0.627 HD13 :: 0.627 HD21 :: 0.664 HD22 :: 0.664 HD23 :: 0.664 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.274 Ave N Shift Values>> N :: 121.86(3.9) 1.Q41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 Q 0.43 E 0.09 C Shift Assignments>> C :: 178.137 CA :: 58.213 CB :: 28.444 CG :: 33.822 CD :: 180.335 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 :: 7.785 HA :: 4.026 HB2 :: 2.161 HG2 :: 2.386 HG3 :: 2.476 HE21 :: 6.848 HE22 :: 7.400 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 :: 118.290 NE2 :: 111.634 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.43 K 0.07 G 0.06 C Shift Assignments>> C :: 178.372 CA :: 58.284 CB :: 30.233 CG :: 27.865 CD :: 43.357 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.869 HA :: 4.123 HB2 :: 1.884 HG2 :: 1.619 HG3 :: 1.797 HD2 :: 3.181 HD3 :: 3.243 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.057 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.Q43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 K 0.28 C 0.26 R 0.06 E 0.05 M 0.04 C Shift Assignments>> C :: 177.450 CA :: 56.974 CB :: 28.781 CG :: 33.673 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 :: 7.829 HA :: 4.087 HB2 :: 1.947 HB3 :: 2.050 HG2 :: 2.194 HE21 :: 6.777 HE22 :: 7.140 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 :: 118.107 NE2 :: 111.808 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.Q44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 K 0.27 C 0.26 E 0.06 R 0.05 M 0.03 C Shift Assignments>> C :: 176.723 CA :: 56.956 CB :: 28.788 CG :: 33.801 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 :: 7.954 HA :: 4.214 HB2 :: 2.074 HG2 :: 2.414 HE21 :: 6.817 HE22 :: 7.435 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 :: 118.974 NE2 :: 111.634 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 C 0.12 Y 0.1 F 0.1 L 0.06 M 0.01 C Shift Assignments>> C :: 175.776 CA :: 53.582 CB :: 38.803 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 :: 8.151 HA :: 4.722 HB2 :: 2.771 HB3 :: 2.852 HD21 :: 6.904 HD22 :: 7.596 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 :: 118.277 ND2 :: 112.568 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S58 1.S58 C Shift Assignments>> C :: 175.217 CA :: 59.415 CB :: 63.871 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.128 HA :: 4.400 HB2 :: 3.935 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 115.552 Ave N Shift Values>> N :: 116.28(3.52) 1.G47 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 :: 174.237 CA :: 45.524 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.316 HA2 :: 4.013 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.274 Ave N Shift Values>> N :: 109.67(3.87) 1.R48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.18 H 0.18 E 0.15 C 0.14 Q 0.13 M 0.1 K 0.08 C Shift Assignments>> C :: 176.280 CA :: 56.241 CB :: 30.669 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.959 HA :: 4.347 HB2 :: 1.869 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 :: 120.094 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.M49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 C 0.32 Q 0.16 K 0.01 E 0.01 HN Overlap>> 1.H39 1.H39 C Shift Assignments>> C :: 175.997 CA :: 55.346 CB :: 33.007 CG :: 32.065 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 :: 8.333 HA :: 4.516 HB2 :: 2.016 HB3 :: 2.110 HG2 :: 2.558 HG3 :: 2.624 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 :: 121.096 Ave N Shift Values>> N :: 120.09(3.57) 1.S50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.887 CA :: 56.527 CB :: 63.557 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.301 HB2 :: 3.878 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 118.459 Ave N Shift Values>> N :: 116.28(3.52) 1.P51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.46 V 0.37 C 0.13 C Shift Assignments>> C :: 177.137 CA :: 63.470 CB :: 31.768 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) 1.M52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.21 K 0.19 C 0.16 R 0.12 Q 0.11 H 0.11 E 0.05 V 0.01 C Shift Assignments>> C :: 176.900 CA :: 55.890 CB :: 32.576 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 8.369 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 :: 119.912 Ave N Shift Values>> N :: 120.09(3.57) 1.G53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 R 0.01 C Shift Assignments>> C :: 174.333 CA :: 45.377 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.358 HA2 :: 4.020 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.105 Ave N Shift Values>> N :: 109.67(3.87) 1.T54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.615 CA :: 61.845 CB :: 70.066 CG2 :: 21.558 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 :: 8.038 HA :: 4.356 HB :: 4.250 HG21 :: 1.216 HG22 :: 1.216 HG23 :: 1.216 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 113.550 Ave N Shift Values>> N :: 115.42(4.75) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 M 0.11 C 0.01 C Shift Assignments>> C :: 177.794 CA :: 52.735 CB :: 19.142 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.406 HA :: 4.402 HB1 :: 1.423 HB2 :: 1.423 HB3 :: 1.423 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.617 Ave N Shift Values>> N :: 123.23(3.54) 1.S56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.228 CA :: 58.493 CB :: 63.812 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.317 HA :: 4.453 HB2 :: 3.879 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 :: 115.265 Ave N Shift Values>> N :: 116.28(3.52) 1.G57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.08 C 0.02 C Shift Assignments>> CA :: 45.390 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.404 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.922 Ave N Shift Values>> N :: 109.67(3.87) 1.S58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S46 1.S46 C Shift Assignments>> CA :: 58.323 CB :: 63.904 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.232 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 :: 115.531 Ave N Shift Values>> N :: 116.28(3.52) 1.N59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.59 C 0.11 F 0.1 Y 0.1 L 0.07 C Shift Assignments>> C :: 174.878 CA :: 53.373 CB :: 39.059 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 :: 8.476 HD21 :: 6.907 HD22 :: 7.582 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 :: 120.644 ND2 :: 112.726 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.S60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.684 CA :: 56.391 CB :: 63.485 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.194 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.251 Ave N Shift Values>> N :: 116.28(3.52) 1.P61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> P 0.46 V 0.4 C 0.12 C Shift Assignments>> C :: 176.426 CA :: 63.793 CB :: 31.993 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) 1.T62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 179.327 CA :: 63.339 CB :: 71.050 CG2 :: 22.060 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 :: 7.763 HA :: 4.146 HB :: 4.231 HG21 :: 1.178 HG22 :: 1.178 HG23 :: 1.178 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 119.132 Ave N Shift Values>> N :: 115.42(4.75) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 61 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 62 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 62 #Suspicious: 0 C Shift Results: #Consistent: 206 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 276 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 65 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K37 CD = 25.292(S), Expected = 28.96, Std = 1.0800, ChiSquare = 6.8304e-04