Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.79 L 0.12 C 0.03 R 0.02 F 0.01 C Shift Assignments>> C :: 173.595 CA :: 45.114 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.885 HA3 :: 3.885 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.59 C 0.3 R 0.09 G 0.01 C Shift Assignments>> C :: 174.306 CA :: 53.868 CB :: 32.760 CG :: 24.830 CD :: 29.386 CE :: 42.202 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 :: 7.987 HA :: 4.415 HB2 :: 1.493 HB3 :: 1.493 HG2 :: 1.192 HG3 :: 1.333 HD2 :: 1.508 HD3 :: 1.508 HE2 :: 2.910 HE3 :: 2.910 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 121.035 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P9 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 :: 176.098 CA :: 63.191 CB :: 31.987 CG :: 26.760 CD :: 50.426 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 :: 4.060 HB2 :: 1.883 HB3 :: 1.335 HG2 :: 1.599 HG3 :: 1.763 HD2 :: 3.597 HD3 :: 3.461 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.F10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.65 C 0.34 HN Overlap>> 1.K26 1.K26 C Shift Assignments>> C :: 174.001 CA :: 57.263 CB :: 38.998 CD1 :: 131.603 CD2 :: 131.603 CE1 :: 131.565 CE2 :: 131.565 CZ :: 129.833 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 :: 8.036 HA :: 4.661 HB2 :: 3.032 HB3 :: 2.906 HD1 :: 7.116 HD2 :: 7.116 HE1 :: 7.354 HE2 :: 7.354 HZ :: 7.349 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 :: 119.614 Ave N Shift Values>> N :: 120.45(4.18) 1.K11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.54 C 0.38 R 0.05 G 0.01 C Shift Assignments>> C :: 175.757 CA :: 54.656 CB :: 35.004 CG :: 24.366 CD :: 28.934 CE :: 42.156 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 :: 8.425 HA :: 4.880 HB2 :: 1.865 HB3 :: 1.609 HG2 :: 1.510 HG3 :: 1.356 HD2 :: 1.706 HD3 :: 1.560 HE2 :: 2.947 HE3 :: 2.947 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 :: 123.646 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.16 R 0.13 H 0.11 K 0.08 P 0.03 M 0.03 C Shift Assignments>> C :: 175.055 CA :: 60.621 CB :: 30.105 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.836 HA :: 4.320 HB2 :: 3.410 HB3 :: 2.757 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 :: 128.280 Ave N Shift Values>> N :: 120.17(4.64) 1.S13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.085 CA :: 59.841 CB :: 63.524 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.206 HA :: 4.482 HB2 :: 3.989 HB3 :: 3.989 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 :: 121.217 Ave N Shift Values>> N :: 116.28(3.52) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.25 G 0.1 R 0.04 A 0.04 C Shift Assignments>> C :: 176.249 CA :: 55.510 CB :: 43.562 CG :: 26.555 CD1 :: 25.120 CD2 :: 22.622 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 :: 9.959 HA :: 4.439 HB2 :: 0.990 HB3 :: 0.756 HG :: 1.388 HD11 :: 0.499 HD12 :: 0.499 HD13 :: 0.499 HD21 :: 0.682 HD22 :: 0.682 HD23 :: 0.682 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 :: 126.130 Ave N Shift Values>> N :: 121.86(3.9) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 E 0.21 R 0.18 H 0.18 K 0.12 M 0.06 C Shift Assignments>> C :: 173.219 CA :: 58.353 CB :: 30.050 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.060 HA :: 4.990 HB2 :: 3.365 HB3 :: 3.161 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 :: 121.432 Ave N Shift Values>> N :: 120.17(4.64) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.45 C 0.37 K 0.13 M 0.02 C Shift Assignments>> C :: 175.835 CA :: 57.130 CB :: 29.206 CG :: 36.207 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 :: 8.383 HA :: 4.302 HB2 :: 2.209 HB3 :: 2.017 HG2 :: 2.331 HG3 :: 2.266 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 :: 115.201 Ave N Shift Values>> N :: 120.67(3.48) 1.Y17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.71 C 0.28 C Shift Assignments>> C :: 172.579 CA :: 60.695 CB :: 40.241 CD1 :: 132.217 CD2 :: 132.217 CE1 :: 117.034 CE2 :: 117.034 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 :: 8.910 HA :: 4.032 HB2 :: 2.815 HB3 :: 2.055 HD1 :: 6.463 HD2 :: 6.463 HE1 :: 6.476 HE2 :: 6.476 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 :: 126.629 Ave N Shift Values>> N :: 120.52(4.2) 1.A18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 L 0.28 C 0.14 K 0.01 C Shift Assignments>> C :: 174.971 CA :: 50.135 CB :: 22.571 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.046 HA :: 5.011 HB1 :: 1.113 HB2 :: 1.113 HB3 :: 1.113 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 127.754 Ave N Shift Values>> N :: 123.23(3.54) 1.T19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.79 C 0.19 C Shift Assignments>> C :: 172.064 CA :: 59.427 CB :: 68.778 CG2 :: 20.676 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 :: 8.649 HA :: 4.591 HB :: 3.986 HG21 :: 1.234 HG22 :: 1.234 HG23 :: 1.234 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.104 Ave N Shift Values>> N :: 115.42(4.75) 1.R20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.41 C 0.37 K 0.15 G 0.04 C Shift Assignments>> C :: 175.631 CA :: 56.814 CB :: 30.517 CG :: 28.249 CD :: 43.136 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>> HA :: 4.553 HB2 :: 2.050 HB3 :: 1.789 HG2 :: 1.654 HG3 :: 1.545 HD2 :: 3.170 HD3 :: 3.170 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) 1.S21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.374 CA :: 55.290 CB :: 64.038 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.243 HA :: 4.965 HB2 :: 3.943 HB3 :: 3.731 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.919 Ave N Shift Values>> N :: 116.28(3.52) 1.K22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.44 R 0.07 C Shift Assignments>> CA :: 59.640 CB :: 31.883 CG :: 25.070 CD :: 29.051 CE :: 41.801 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 :: 8.947 HA :: 3.230 HB2 :: 1.526 HB3 :: 1.394 HG2 :: 1.016 HG3 :: 1.016 HD2 :: 1.491 HD3 :: 1.451 HE2 :: 2.785 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 :: 130.617 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 177.640 CA :: 61.205 CB :: 61.794 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.119 HB2 :: 3.819 HB3 :: 3.819 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) 1.N24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 Y 0.21 N 0.17 F 0.15 E 0.14 M 0.04 L 0.02 C Shift Assignments>> C :: 178.360 CA :: 55.820 CB :: 37.659 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 :: 7.977 HA :: 4.512 HB2 :: 3.147 HB3 :: 3.147 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 :: 123.779 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.63 L 0.35 C Shift Assignments>> C :: 177.728 CA :: 58.097 CB :: 40.488 CG :: 26.778 CD1 :: 22.480 CD2 :: 25.969 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 :: 7.978 HA :: 4.252 HB2 :: 1.995 HB3 :: 1.375 HG :: 1.728 HD11 :: 0.965 HD12 :: 0.965 HD13 :: 0.965 HD21 :: 0.925 HD22 :: 0.925 HD23 :: 0.925 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 :: 122.519 Ave N Shift Values>> N :: 121.86(3.9) 1.K26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.43 R 0.08 HN Overlap>> 1.F10 1.F10 C Shift Assignments>> C :: 178.954 CA :: 59.705 CB :: 31.968 CG :: 24.713 CD :: 29.182 CE :: 42.069 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 :: 3.963 HB2 :: 1.886 HB3 :: 1.886 HG2 :: 1.481 HG3 :: 1.375 HD2 :: 1.665 HD3 :: 1.665 HE2 :: 2.942 HE3 :: 2.942 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 :: 119.676 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.43 C 0.02 C Shift Assignments>> C :: 180.386 CA :: 54.833 CB :: 17.940 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.612 HA :: 4.107 HB1 :: 1.481 HB2 :: 1.481 HB3 :: 1.481 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.525 Ave N Shift Values>> N :: 123.23(3.54) 1.H28 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 :: 177.210 CA :: 59.691 CB :: 27.876 CD2 :: 127.047 CE1 :: 138.519 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 :: 8.153 HA :: 3.872 HB2 :: 3.450 HB3 :: 2.656 HD2 :: 7.163 HE1 :: 7.379 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 :: 119.170 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.M29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.65 M 0.33 A 0.01 C Shift Assignments>> C :: 179.541 CA :: 57.573 CB :: 29.730 CG :: 31.590 CE :: 15.663 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 :: 8.515 HA :: 4.233 HB2 :: 2.250 HB3 :: 2.250 HG2 :: 3.077 HG3 :: 2.942 HE1 :: 2.177 HE2 :: 2.177 HE3 :: 2.177 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 116.394 Ave N Shift Values>> N :: 120.09(3.57) 1.N30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.23 N 0.22 C 0.2 F 0.19 E 0.07 L 0.03 M 0.03 HN Overlap>> 1.R31 1.R31 C Shift Assignments>> C :: 177.264 CA :: 55.659 CB :: 38.139 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 :: 7.764 HA :: 4.483 HB2 :: 2.821 HB3 :: 2.821 HD21 :: 6.915 HD22 :: 7.615 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 :: 118.581 ND2 :: 112.649 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.R31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.37 K 0.1 L 0.05 G 0.04 HN Overlap>> 1.N30 1.N30 C Shift Assignments>> C :: 177.601 CA :: 57.602 CB :: 29.078 CG :: 26.909 CD :: 43.149 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 :: 7.736 HA :: 4.060 HB2 :: 1.560 HB3 :: 1.474 HG2 :: 1.403 HG3 :: 1.403 HD2 :: 2.954 HD3 :: 2.954 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 :: 118.556 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.H32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 H 0.24 C Shift Assignments>> C :: 175.700 CA :: 56.674 CB :: 28.980 CD2 :: 127.502 CE1 :: 139.691 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 :: 7.286 HA :: 4.586 HB2 :: 3.129 HB3 :: 3.129 HD2 :: 6.708 HE1 :: 7.874 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 :: 116.471 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 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 :: 174.807 CA :: 59.075 CB :: 63.581 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.806 HA :: 4.472 HB2 :: 3.960 HB3 :: 3.917 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.763 Ave N Shift Values>> N :: 116.28(3.52) 1.T34 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 :: 174.591 CA :: 61.947 CB :: 69.652 CG2 :: 21.525 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 :: 8.029 HA :: 4.386 HB :: 4.295 HG21 :: 1.183 HG22 :: 1.183 HG23 :: 1.183 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 :: 114.200 Ave N Shift Values>> N :: 115.42(4.75) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.44 C 0.37 M 0.1 K 0.07 C Shift Assignments>> C :: 175.407 CA :: 56.649 CB :: 30.167 CG :: 36.207 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 :: 8.146 HA :: 4.282 HB2 :: 2.053 HB3 :: 1.941 HG2 :: 2.274 HG3 :: 2.274 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 :: 123.431 Ave N Shift Values>> N :: 120.67(3.48) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.45 R 0.06 C Shift Assignments>> C :: 181.173 CA :: 57.591 CB :: 33.686 CG :: 24.631 CD :: 29.135 CE :: 41.995 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 :: 7.920 HA :: 4.137 HB2 :: 1.692 HB3 :: 1.800 HG2 :: 1.366 HG3 :: 1.366 HD2 :: 1.651 HD3 :: 1.651 HE2 :: 2.944 HE3 :: 2.944 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 :: 127.205 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 36 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 30 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 36 #Suspicious: 0 C Shift Results: #Consistent: 134 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 200 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 27 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0