Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.M11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.43 V 0.39 C 0.13 I 0.01 C Shift Assignments>> C :: 175.377 CA :: 63.385 CB :: 32.069 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 :: 4.260 HB2 :: 2.289 HB3 :: 2.289 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.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.23 F 0.13 K 0.11 N 0.1 C 0.06 R 0.01 C Shift Assignments>> C :: 176.178 CA :: 54.834 CB :: 41.005 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 :: 8.001 HA :: 4.464 HB2 :: 2.727 HB3 :: 2.727 HD21 :: 6.930 HD22 :: 7.601 Ave H Shift Values>> H :: 8.34(0.63) HA :: 4.67(0.36) HB2 :: 2.81(0.31) HB3 :: 2.75(0.33) HD21 :: 7.35(0.48) HD22 :: 7.14(0.49) N Shift Assignments>> N :: 123.885 ND2 :: 112.671 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.85 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 174.152 CA :: 45.365 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.367 HA2 :: 3.906 HA3 :: 3.906 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.831 Ave N Shift Values>> N :: 109.67(3.87) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.44 C 0.41 R 0.13 C Shift Assignments>> C :: 176.217 CA :: 56.921 CB :: 32.804 CG :: 24.824 CD :: 28.737 CE :: 41.936 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 :: 8.200 HA :: 4.297 HB2 :: 2.067 HB3 :: 1.790 HG2 :: 1.453 HG3 :: 1.615 HD2 :: 1.670 HD3 :: 1.670 HE2 :: 2.975 HE3 :: 2.975 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.903 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.66 C 0.27 R 0.03 A 0.02 C Shift Assignments>> C :: 173.805 CA :: 55.080 CB :: 41.852 CG :: 26.828 CD1 :: 25.365 CD2 :: 23.420 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 :: 8.394 HA :: 4.454 HB2 :: 1.623 HB3 :: 1.623 HG :: 1.566 HD11 :: 0.742 HD12 :: 0.742 HD13 :: 0.742 HD21 :: 0.839 HD22 :: 0.839 HD23 :: 0.839 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.670 Ave N Shift Values>> N :: 121.86(3.9) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.54 C 0.39 R 0.04 C Shift Assignments>> C :: 175.777 CA :: 54.489 CB :: 35.154 CG :: 24.353 CD :: 29.340 CE :: 41.850 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 :: 8.026 HA :: 4.877 HB2 :: 1.509 HB3 :: 1.562 HG2 :: 1.198 HD2 :: 1.590 HD3 :: 1.590 HE2 :: 3.079 HE3 :: 3.079 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 :: 120.445 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 I 0.17 E 0.11 V 0.08 R 0.08 H 0.07 K 0.07 Q 0.06 P 0.02 M 0.01 C Shift Assignments>> C :: 176.551 CA :: 60.677 CB :: 29.821 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.071 HA :: 4.227 HB2 :: 2.719 HB3 :: 3.255 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 :: 127.176 Ave N Shift Values>> N :: 120.17(4.64) 1.D19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.25 F 0.24 N 0.17 C 0.14 L 0.13 I 0.02 C Shift Assignments>> C :: 175.433 CA :: 55.671 CB :: 39.613 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 :: 9.137 HA :: 4.364 HB2 :: 2.803 HB3 :: 2.803 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 :: 130.419 Ave N Shift Values>> N :: 120.65(3.86) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.84 C 0.15 C Shift Assignments>> C :: 177.009 CA :: 65.362 CB :: 32.970 CG1 :: 19.687 CG2 :: 21.125 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 :: 9.022 HA :: 3.822 HB :: 1.338 HG11 :: 0.207 HG12 :: 0.207 HG13 :: 0.207 HG21 :: 0.796 HG22 :: 0.796 HG23 :: 0.796 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 123.067 Ave N Shift Values>> N :: 121.14(4.54) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.19 M 0.15 Q 0.15 R 0.08 H 0.07 V 0.06 E 0.04 C Shift Assignments>> C :: 176.178 CA :: 58.067 CB :: 33.096 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.092 HA :: 5.115 HB2 :: 3.452 HB3 :: 2.657 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 :: 115.484 Ave N Shift Values>> N :: 120.17(4.64) 1.G22 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 :: 173.028 CA :: 45.741 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.931 HA2 :: 4.254 HA3 :: 3.740 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.222 Ave N Shift Values>> N :: 109.67(3.87) 1.M23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 M 0.3 Q 0.24 E 0.07 K 0.05 C Shift Assignments>> C :: 174.950 CA :: 57.226 CB :: 33.750 CG :: 31.297 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 :: 8.276 HA :: 4.075 HB2 :: 2.014 HB3 :: 1.194 HG2 :: 2.284 HG3 :: 2.284 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 :: 122.930 Ave N Shift Values>> N :: 120.09(3.57) 1.V24 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 :: 176.124 CA :: 62.581 CB :: 31.843 CG1 :: 21.429 CG2 :: 21.708 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 :: 8.466 HA :: 4.330 HB :: 1.922 HG11 :: 0.823 HG12 :: 0.823 HG13 :: 0.823 HG21 :: 0.968 HG22 :: 0.968 HG23 :: 0.968 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 126.800 Ave N Shift Values>> N :: 121.14(4.54) 1.C25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 R 0.15 K 0.14 M 0.14 H 0.13 E 0.11 Q 0.06 V 0.03 C Shift Assignments>> C :: 173.829 CA :: 57.510 CB :: 31.649 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.720 HA :: 4.729 HB2 :: 2.716 HB3 :: 2.587 HG :: 2.245 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 :: 125.377 Ave N Shift Values>> N :: 120.17(4.64) 1.I26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.72 C 0.27 C Shift Assignments>> C :: 175.334 CA :: 61.946 CB :: 37.870 CG1 :: 27.368 CG2 :: 17.713 CD1 :: 13.070 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 :: 8.407 HA :: 4.170 HB :: 1.939 HG12 :: 1.224 HG13 :: 1.467 HG21 :: 0.930 HG22 :: 0.930 HG23 :: 0.930 HD11 :: 0.857 HD12 :: 0.857 HD13 :: 0.857 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.435 Ave N Shift Values>> N :: 121.46(4.28) 1.G27 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 D 0.02 C Shift Assignments>> CA :: 44.598 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.444 HA2 :: 4.166 HA3 :: 4.405 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.455 Ave N Shift Values>> N :: 109.67(3.87) 1.P28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 178.526 CA :: 65.014 CB :: 31.748 CG :: 27.333 CD :: 50.199 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 :: 4.180 HB2 :: 2.324 HB3 :: 2.049 HG2 :: 2.104 HG3 :: 2.104 HD2 :: 3.868 HD3 :: 3.682 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.N29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.22 F 0.18 N 0.1 I 0.06 M 0.06 D 0.03 L 0.01 K 0.01 C Shift Assignments>> C :: 176.925 CA :: 56.454 CB :: 37.481 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 :: 8.722 HA :: 4.574 HB2 :: 2.921 HB3 :: 2.878 HD21 :: 7.193 HD22 :: 8.091 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 :: 118.871 ND2 :: 113.894 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.89 C 0.1 C Shift Assignments>> C :: 178.526 CA :: 65.881 CB :: 31.840 CG1 :: 21.231 CG2 :: 22.559 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 :: 7.475 HA :: 3.717 HB :: 1.975 HG11 :: 1.062 HG12 :: 1.062 HG13 :: 1.062 HG21 :: 1.079 HG22 :: 1.079 HG23 :: 1.079 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.904 Ave N Shift Values>> N :: 121.14(4.54) 1.L31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.41 C Shift Assignments>> C :: 177.379 CA :: 58.102 CB :: 41.367 CG :: 26.375 CD1 :: 25.197 CD2 :: 22.968 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 :: 7.853 HA :: 4.467 HB2 :: 1.996 HB3 :: 1.290 HG :: 1.633 HD11 :: 0.826 HD12 :: 0.826 HD13 :: 0.826 HD21 :: 0.748 HD22 :: 0.748 HD23 :: 0.748 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 :: 120.665 Ave N Shift Values>> N :: 121.86(3.9) 1.M32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.53 M 0.29 Q 0.09 K 0.06 C Shift Assignments>> C :: 178.927 CA :: 59.015 CB :: 32.105 CG :: 31.336 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 :: 7.974 HA :: 4.099 HB2 :: 2.251 HB3 :: 2.251 HG2 :: 2.793 HG3 :: 2.793 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.671 Ave N Shift Values>> N :: 120.09(3.57) 1.V33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.92 C 0.07 C Shift Assignments>> C :: 179.275 CA :: 66.653 CB :: 31.815 CG1 :: 21.232 CG2 :: 22.569 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 :: 7.747 HA :: 3.542 HB :: 2.127 HG11 :: 0.959 HG12 :: 0.959 HG13 :: 0.959 HG21 :: 1.086 HG22 :: 1.086 HG23 :: 1.086 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 119.384 Ave N Shift Values>> N :: 121.14(4.54) 1.H34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.87 H 0.12 C Shift Assignments>> C :: 178.486 CA :: 59.798 CB :: 28.036 CD2 :: 126.629 CE1 :: 140.208 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 :: 8.664 HA :: 4.220 HB2 :: 3.580 HB3 :: 3.280 HD2 :: 6.595 HE1 :: 8.022 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 120.938 ND1 :: 170.425 NE2 :: 210.412 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.K35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 K 0.2 R 0.14 C Shift Assignments>> C :: 178.526 CA :: 60.666 CB :: 31.428 CG :: 26.849 CD :: 29.326 CE :: 41.535 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.034 HA :: 3.716 HB2 :: 2.002 HB3 :: 2.002 HG2 :: 2.037 HG3 :: 2.037 HD2 :: 1.866 HD3 :: 1.866 HE2 :: 3.096 HE3 :: 3.225 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.725 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.43 G 0.09 K 0.02 C Shift Assignments>> C :: 177.752 CA :: 58.107 CB :: 29.714 CG :: 27.441 CD :: 43.629 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 :: 7.458 HA :: 4.149 HB2 :: 1.921 HB3 :: 1.921 HG2 :: 1.712 HG3 :: 1.945 HD2 :: 3.208 HD3 :: 3.208 HE :: 7.237 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.491 NE :: 84.773 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.S37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.576 CA :: 60.412 CB :: 62.129 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.771 HA :: 4.202 HB2 :: 3.738 HB3 :: 3.738 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 :: 113.811 Ave N Shift Values>> N :: 116.28(3.52) 1.H38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 H 0.42 C Shift Assignments>> C :: 174.977 CA :: 54.798 CB :: 28.317 CD2 :: 126.093 CE1 :: 139.246 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.265 HA :: 4.994 HB2 :: 3.232 HB3 :: 3.232 HD2 :: 6.895 HE1 :: 7.801 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 :: 118.829 NE2 :: 213.967 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.T39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.977 CA :: 62.252 CB :: 69.773 CG2 :: 21.412 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 :: 7.814 HA :: 4.353 HB :: 4.295 HG21 :: 1.240 HG22 :: 1.240 HG23 :: 1.240 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 :: 113.289 Ave N Shift Values>> N :: 115.42(4.75) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.11 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.802 CA :: 45.173 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.425 HA2 :: 3.983 HA3 :: 3.983 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.879 Ave N Shift Values>> N :: 109.67(3.87) 1.E41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.31 M 0.14 Q 0.1 K 0.06 I 0.01 C Shift Assignments>> C :: 176.151 CA :: 56.710 CB :: 30.550 CG :: 35.790 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 :: 8.127 HA :: 4.222 HB2 :: 1.635 HB3 :: 1.447 HG2 :: 2.250 HG3 :: 2.302 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.081 Ave N Shift Values>> N :: 120.67(3.48) 1.R42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.57 C 0.26 G 0.12 K 0.02 L 0.01 C Shift Assignments>> CA :: 53.378 CB :: 30.025 CG :: 27.044 CD :: 43.389 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 :: 8.370 HA :: 4.530 HB2 :: 1.556 HB3 :: 1.556 HG2 :: 1.427 HG3 :: 1.427 HD2 :: 2.970 HD3 :: 2.970 HE :: 6.959 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 :: 121.379 NE :: 84.066 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.P43 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 :: 176.151 CA :: 63.652 CB :: 32.069 CG :: 26.441 CD :: 50.165 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 :: 4.260 HB2 :: 1.970 HB3 :: 1.126 HG2 :: 1.825 HG3 :: 1.555 HD2 :: 3.660 HD3 :: 3.660 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.F44 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 :: 174.603 CA :: 57.080 CB :: 39.654 CD1 :: 131.589 CD2 :: 131.589 CE1 :: 131.519 CE2 :: 131.519 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.659 HA :: 4.845 HB2 :: 3.125 HB3 :: 2.856 HD1 :: 7.111 HD2 :: 7.111 HE1 :: 7.426 HE2 :: 7.426 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 116.589 Ave N Shift Values>> N :: 120.45(4.18) 1.H45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.57 C 0.42 C Shift Assignments>> C :: 172.655 CA :: 54.560 CB :: 31.774 CD2 :: 119.718 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 :: 9.070 HA :: 5.291 HB2 :: 3.091 HB3 :: 3.045 HD2 :: 6.976 HE1 :: 7.805 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 :: 121.791 ND1 :: 173.162 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.C46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 E 0.16 R 0.13 H 0.12 Q 0.1 K 0.09 I 0.07 V 0.03 M 0.03 C Shift Assignments>> C :: 176.525 CA :: 59.233 CB :: 29.948 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.189 HA :: 4.542 HB2 :: 2.765 HB3 :: 3.391 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 :: 125.392 Ave N Shift Values>> N :: 120.17(4.64) 1.N47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.35 C 0.19 F 0.16 D 0.12 E 0.05 L 0.04 M 0.02 I 0.02 C Shift Assignments>> C :: 175.433 CA :: 54.982 CB :: 38.237 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.302 HA :: 4.697 HB2 :: 2.989 HB3 :: 2.936 HD21 :: 6.993 HD22 :: 7.677 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 :: 128.827 ND2 :: 112.408 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.Q48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 Q 0.28 K 0.26 E 0.08 M 0.03 R 0.03 I 0.01 C Shift Assignments>> C :: 176.151 CA :: 57.832 CB :: 29.163 CG :: 33.936 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.139 HA :: 4.307 HB2 :: 1.497 HB3 :: 1.411 HG2 :: 2.114 HG3 :: 1.991 HE21 :: 6.839 HE22 :: 7.440 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 :: 120.952 NE2 :: 111.039 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 K 0.17 M 0.13 R 0.12 H 0.1 E 0.08 V 0.07 Q 0.06 C Shift Assignments>> C :: 175.430 CA :: 58.349 CB :: 32.264 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.117 HA :: 5.149 HB2 :: 3.437 HB3 :: 2.895 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 :: 116.176 Ave N Shift Values>> N :: 120.17(4.64) 1.G50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 173.758 CA :: 45.891 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.142 HA2 :: 4.223 HA3 :: 3.885 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.724 Ave N Shift Values>> N :: 109.67(3.87) 1.A51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 M 0.12 C 0.03 L 0.01 C Shift Assignments>> C :: 175.350 CA :: 53.505 CB :: 19.611 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.420 HA :: 4.087 HB1 :: 0.978 HB2 :: 0.978 HB3 :: 0.978 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.041 Ave N Shift Values>> N :: 123.23(3.54) 1.S52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 173.002 CA :: 56.680 CB :: 65.958 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.829 HA :: 5.255 HB2 :: 3.565 HB3 :: 3.565 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 :: 113.511 Ave N Shift Values>> N :: 116.28(3.52) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 G 0.23 C 0.14 C Shift Assignments>> C :: 174.977 CA :: 57.556 CB :: 43.874 CD1 :: 131.995 CD2 :: 131.995 CE1 :: 130.820 CE2 :: 130.820 CZ :: 129.153 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 :: 8.802 HA :: 4.878 HB2 :: 3.592 HB3 :: 2.534 HD1 :: 7.187 HD2 :: 7.187 HE1 :: 6.845 HE2 :: 6.845 HZ :: 6.342 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 :: 117.376 Ave N Shift Values>> N :: 120.45(4.18) 1.T54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 174.229 CA :: 63.789 CB :: 69.491 CG2 :: 22.595 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.129 HA :: 4.553 HB :: 4.494 HG21 :: 1.405 HG22 :: 1.405 HG23 :: 1.405 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 :: 114.290 Ave N Shift Values>> N :: 115.42(4.75) 1.Q55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.26 Q 0.21 K 0.04 E 0.01 C Shift Assignments>> C :: 176.124 CA :: 54.065 CB :: 31.444 CG :: 33.144 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 :: 7.563 HA :: 4.784 HB2 :: 2.220 HB3 :: 1.933 HG2 :: 2.461 HG3 :: 2.461 HE21 :: 6.908 HE22 :: 7.516 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 :: 117.684 NE2 :: 111.974 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.K56 Overall: Suspicious Typing: Consistent SRO: Suspicious C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.46 K 0.44 R 0.07 C Shift Assignments>> C :: 178.179 CA :: 59.297 CB :: 31.734 CG :: 24.725 CD :: 29.274 CE :: 41.881 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 :: 8.680 HA :: 2.791(S) HB2 :: 1.400 HB3 :: 1.050 HG2 :: 0.926 HG3 :: 1.143 HD2 :: 1.545 HD3 :: 1.545 HE2 :: 2.959 HE3 :: 2.959 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 127.497 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) SRO Rule Breaks>> (HA > HE2 : 0.9935) (HA > HE3 : 0.9935) 1.G57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 C 0.06 L 0.04 C Shift Assignments>> C :: 176.204 CA :: 47.070 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.900 HA2 :: 3.591 HA3 :: 3.844 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.111 Ave N Shift Values>> N :: 109.67(3.87) 1.N58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.32 C 0.23 E 0.14 F 0.12 M 0.06 D 0.05 I 0.02 L 0.01 K 0.01 C Shift Assignments>> C :: 177.325 CA :: 54.912 CB :: 37.462 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 :: 6.958 HA :: 4.448 HB2 :: 2.904 HB3 :: 2.809 HD21 :: 7.025 HD22 :: 7.666 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 :: 117.732 ND2 :: 113.600 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.67 L 0.31 C Shift Assignments>> C :: 177.352 CA :: 57.659 CB :: 39.910 CG :: 27.511 CD1 :: 22.999 CD2 :: 26.209 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 :: 6.885 HA :: 3.126 HB2 :: 1.144 HB3 :: 2.031 HG :: 1.500 HD11 :: 0.943 HD12 :: 0.943 HD13 :: 0.943 HD21 :: 1.034 HD22 :: 1.034 HD23 :: 1.034 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 123.027 Ave N Shift Values>> N :: 121.86(3.9) 1.L60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 L 0.49 C Shift Assignments>> C :: 179.669 CA :: 58.138 CB :: 40.632 CG :: 26.757 CD1 :: 24.762 CD2 :: 22.148 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 :: 8.078 HA :: 3.896 HB2 :: 1.754 HB3 :: 1.459 HG :: 1.675 HD11 :: 0.903 HD12 :: 0.903 HD13 :: 0.903 HD21 :: 0.815 HD22 :: 0.815 HD23 :: 0.815 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 :: 117.860 Ave N Shift Values>> N :: 121.86(3.9) 1.R61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.41 K 0.08 G 0.05 C Shift Assignments>> C :: 177.752 CA :: 59.258 CB :: 30.346 CG :: 27.840 CD :: 43.163 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 :: 7.414 HA :: 3.928 HB2 :: 1.779 HB3 :: 1.779 HG2 :: 1.565 HG3 :: 1.753 HD2 :: 3.190 HD3 :: 3.190 HE :: 7.199 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.382 NE :: 83.881 NH1 :: 84.729 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.H62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.83 H 0.16 C Shift Assignments>> C :: 176.978 CA :: 59.566 CB :: 28.558 CD2 :: 126.962 CE1 :: 139.548 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.360 HA :: 4.111 HB2 :: 3.257 HB3 :: 2.915 HD2 :: 7.029 HE1 :: 7.922 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 119.118 ND1 :: 172.920 NE2 :: 216.641 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.91 C 0.08 C Shift Assignments>> C :: 178.526 CA :: 65.875 CB :: 38.085 CG1 :: 28.706 CG2 :: 17.713 CD1 :: 13.863 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 :: 8.500 HA :: 3.669 HB :: 2.011 HG12 :: 1.595 HG13 :: 1.847 HG21 :: 1.164 HG22 :: 1.164 HG23 :: 1.164 HD11 :: 1.010 HD12 :: 1.010 HD13 :: 1.010 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 :: 116.662 Ave N Shift Values>> N :: 121.46(4.28) 1.K64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.44 R 0.09 C Shift Assignments>> C :: 178.553 CA :: 58.667 CB :: 32.004 CG :: 25.210 CD :: 29.083 CE :: 41.851 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 :: 7.174 HA :: 4.068 HB2 :: 1.813 HB3 :: 1.878 HG2 :: 1.615 HG3 :: 1.465 HD2 :: 1.556 HD3 :: 1.556 HE2 :: 2.853 HE3 :: 2.853 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 119.456 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.61 C 0.36 A 0.02 C Shift Assignments>> C :: 178.980 CA :: 56.607 CB :: 40.977 CG :: 26.489 CD1 :: 25.106 CD2 :: 22.619 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 :: 7.744 HA :: 4.064 HB2 :: 1.466 HB3 :: 1.244 HG :: 1.628 HD11 :: 0.817 HD12 :: 0.817 HD13 :: 0.817 HD21 :: 0.768 HD22 :: 0.768 HD23 :: 0.768 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 :: 118.539 Ave N Shift Values>> N :: 121.86(3.9) 1.H66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.72 H 0.27 C Shift Assignments>> C :: 175.671 CA :: 56.128 CB :: 28.573 CD2 :: 127.013 CE1 :: 139.887 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 7.357 HA :: 4.733 HB2 :: 3.262 HB3 :: 3.664 HD2 :: 6.670 HE1 :: 7.997 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 :: 115.422 ND1 :: 170.425 NE2 :: 211.644 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.S67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.003 CA :: 59.246 CB :: 63.693 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.859 HA :: 4.459 HB2 :: 3.975 HB3 :: 3.975 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 :: 115.047 Ave N Shift Values>> N :: 116.28(3.52) 1.G68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.812 CA :: 45.307 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.281 HA2 :: 3.993 HA3 :: 3.993 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.437 Ave N Shift Values>> N :: 109.67(3.87) 1.E69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.39 C 0.32 M 0.12 Q 0.07 K 0.06 I 0.01 HN Overlap>> 1.F72 1.F72 C Shift Assignments>> C :: 176.124 CA :: 56.393 CB :: 30.396 CG :: 36.098 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 :: 8.069 HA :: 4.280 HB2 :: 1.956 HB3 :: 2.030 HG2 :: 2.272 HG3 :: 2.272 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 120.321 Ave N Shift Values>> N :: 120.67(3.48) 1.K70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.55 C 0.29 R 0.13 C Shift Assignments>> CA :: 54.065 CB :: 32.557 CG :: 24.358 CD :: 28.836 CE :: 42.043 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 :: 8.349 HA :: 4.594 HB2 :: 1.781 HB3 :: 1.710 HG2 :: 1.444 HG3 :: 1.444 HD2 :: 1.668 HD3 :: 1.668 HE2 :: 2.977 HE3 :: 2.977 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 123.278 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.74 C 0.25 C Shift Assignments>> C :: 176.178 CA :: 63.143 CB :: 31.837 CG :: 27.087 CD :: 50.381 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 :: 4.391 HB2 :: 2.218 HB3 :: 1.818 HG2 :: 1.966 HG3 :: 1.966 HD2 :: 3.770 HD3 :: 3.612 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.F72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.66 C 0.33 HN Overlap>> 1.E69 1.E69 C Shift Assignments>> C :: 174.546 CA :: 57.543 CB :: 39.501 CD1 :: 131.673 CD2 :: 131.673 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 :: 8.177 HA :: 4.606 HB2 :: 3.089 HB3 :: 3.120 HD1 :: 7.271 HD2 :: 7.271 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.324 Ave N Shift Values>> N :: 120.45(4.18) 1.K73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.46 C 0.45 R 0.06 C Shift Assignments>> CA :: 57.632 CB :: 33.920 CG :: 24.312 CD :: 28.833 CE :: 41.958 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 :: 7.707 HA :: 4.096 HB2 :: 1.761 HB3 :: 1.682 HG2 :: 1.316 HG3 :: 1.316 HD2 :: 1.676 HD3 :: 1.676 HE2 :: 2.965 HE3 :: 2.965 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 127.080 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.X74 Overall Status: Residue type X not supported. 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 72 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 62 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 11 Shift Relative Order (SRO) Results: #Consistent: 72 #Suspicious: 1 C Shift Results: #Consistent: 265 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 424 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 N Shift Results: #Consistent: 76 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K56 HA = 2.791(S), Expected = 4.27, Std = 0.4400, ChiSquare = 7.7559e-04 1.K56 SRO Rule Break>> HA > HE2 : 0.99351606248158 1.K56 SRO Rule Break>> HA > HE3 : 0.993548387096774