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.R3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.44 C 0.44 G 0.06 K 0.04 C Shift Assignments>> C :: 178.379 CA :: 58.367 CB :: 30.691 CG :: 27.102 CD :: 43.329 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 :: 7.905 HA :: 4.246 HB2 :: 1.891 HB3 :: 1.937 HG2 :: 1.695 HG3 :: 1.818 HD2 :: 3.204 HD3 :: 3.283 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.V4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.87 C 0.12 C Shift Assignments>> C :: 176.968 CA :: 65.441 CB :: 31.710 CG1 :: 21.785 CG2 :: 22.753 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 :: 8.070 HA :: 3.803 HB :: 2.066 HG11 :: 0.968 HG12 :: 0.968 HG13 :: 0.968 HG21 :: 0.996 HG22 :: 0.996 HG23 :: 0.996 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.966 Ave N Shift Values>> N :: 121.14(4.54) 1.K5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.55 K 0.44 C Shift Assignments>> C :: 178.553 CA :: 58.712 CB :: 31.788 CG :: 24.160 CD :: 28.396 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 :: 7.798 HA :: 4.154 HB2 :: 1.881 HB3 :: 1.881 HG2 :: 1.503 HG3 :: 1.503 HD2 :: 1.723 HD3 :: 1.723 HE2 :: 2.976 HE3 :: 2.976 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.058 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 I 0.05 C 0.04 HN Overlap>> 1.E28 1.E28 C Shift Assignments>> C :: 180.974 CA :: 54.850 CB :: 17.995 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.928 HA :: 4.198 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 :: 119.955 Ave N Shift Values>> N :: 123.23(3.54) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.37 R 0.03 HN Overlap>> 1.V53 1.V53 C Shift Assignments>> C :: 178.353 CA :: 57.658 CB :: 41.971 CG :: 26.528 CD1 :: 25.564 CD2 :: 24.239 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 :: 7.594 HA :: 4.124 HB2 :: 1.498 HB3 :: 2.106 HG :: 1.923 HD11 :: 0.916 HD12 :: 0.916 HD13 :: 0.916 HD21 :: 0.899 HD22 :: 0.899 HD23 :: 0.899 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 :: 119.211 Ave N Shift Values>> N :: 121.86(3.9) 1.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 I 0.29 E 0.25 K 0.01 C Shift Assignments>> C :: 179.546 CA :: 60.006 CB :: 29.683 CG :: 37.253 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 :: 8.382 HA :: 3.846 HB2 :: 2.061 HB3 :: 2.358 HG2 :: 2.215 HG3 :: 2.428 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 :: 120.258 Ave N Shift Values>> N :: 120.67(3.48) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.36 I 0.18 K 0.06 C Shift Assignments>> C :: 179.635 CA :: 59.235 CB :: 29.358 CG :: 36.459 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 :: 7.908 HA :: 4.039 HB2 :: 2.158 HB3 :: 2.158 HG2 :: 2.317 HG3 :: 2.483 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 :: 118.584 Ave N Shift Values>> N :: 120.67(3.48) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 K 0.45 C Shift Assignments>> C :: 179.395 CA :: 59.231 CB :: 32.211 CG :: 25.485 CD :: 28.546 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 :: 8.009 HA :: 4.190 HB2 :: 1.857 HB3 :: 2.074 HG2 :: 1.587 HG3 :: 1.587 HD2 :: 1.733 HD3 :: 1.733 HE2 :: 3.018 HE3 :: 3.018 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 :: 120.956 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 C 0.32 C Shift Assignments>> C :: 177.078 CA :: 66.407 CB :: 31.252 CG1 :: 21.735 CG2 :: 24.768 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 :: 8.488 HA :: 3.844 HB :: 2.100 HG11 :: 1.077 HG12 :: 1.077 HG13 :: 1.077 HG21 :: 1.064 HG22 :: 1.064 HG23 :: 1.064 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 :: 119.577 Ave N Shift Values>> N :: 121.14(4.54) 1.K12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.4 R 0.1 C Shift Assignments>> C :: 178.755 CA :: 59.375 CB :: 31.991 CG :: 25.390 CE :: 41.952 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 :: 7.944 HA :: 4.189 HB2 :: 1.919 HB3 :: 1.919 HG2 :: 1.423 HG3 :: 1.423 HD2 :: 1.671 HD3 :: 1.671 HE2 :: 2.932 HE3 :: 2.932 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 122.864 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 I 0.05 C 0.04 C Shift Assignments>> C :: 181.060 CA :: 54.710 CB :: 17.861 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.563 HA :: 4.209 HB1 :: 1.527 HB2 :: 1.527 HB3 :: 1.527 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.202 Ave N Shift Values>> N :: 123.23(3.54) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.4 R 0.02 C Shift Assignments>> C :: 177.862 CA :: 57.864 CB :: 41.539 CG :: 26.726 CD1 :: 25.765 CD2 :: 23.505 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 :: 8.087 HA :: 4.072 HB2 :: 1.446 HB3 :: 2.107 HG :: 1.919 HD11 :: 0.913 HD12 :: 0.913 HD13 :: 0.913 HD21 :: 0.895 HD22 :: 0.895 HD23 :: 0.895 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 :: 120.014 Ave N Shift Values>> N :: 121.86(3.9) 1.E15 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.45 K 0.31 E 0.14 I 0.05 R 0.03 C Shift Assignments>> C :: 177.819 CA :: 59.239 CB :: 28.865 CG :: 34.225 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 :: 8.542 HA :: 3.692 HB2 :: 1.891 HB3 :: 2.034 HG2 :: 0.804(S) HG3 :: 1.448(S) Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.644 Ave N Shift Values>> N :: 120.67(3.48) 1.E16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.34 I 0.18 K 0.09 C Shift Assignments>> C :: 179.159 CA :: 59.324 CB :: 29.060 CG :: 36.119 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 :: 7.492 HA :: 3.955 HB2 :: 2.065 HB3 :: 2.065 HG2 :: 2.255 HG3 :: 2.374 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 :: 116.016 Ave N Shift Values>> N :: 120.67(3.48) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.43 K 0.42 R 0.12 HN Overlap>> 1.K32 1.K32 C Shift Assignments>> C :: 178.976 CA :: 58.837 CB :: 32.538 CG :: 25.037 CD :: 28.952 CE :: 42.217 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 :: 7.720 HA :: 4.117 HB2 :: 1.912 HB3 :: 2.041 HG2 :: 1.462 HG3 :: 1.577 HD2 :: 1.674 HD3 :: 1.674 HE2 :: 2.943 HE3 :: 2.943 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 :: 118.546 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.79 C 0.2 C Shift Assignments>> C :: 178.765 CA :: 66.237 CB :: 31.682 CG1 :: 22.682 CG2 :: 23.869 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 :: 8.754 HA :: 3.711 HB :: 2.426 HG11 :: 1.069 HG12 :: 1.069 HG13 :: 1.069 HG21 :: 1.144 HG22 :: 1.144 HG23 :: 1.144 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 118.376 Ave N Shift Values>> N :: 121.14(4.54) 1.K19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 K 0.31 R 0.13 C Shift Assignments>> C :: 178.049 CA :: 59.731 CB :: 32.523 CG :: 26.508 CD :: 29.554 CE :: 41.581 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 :: 8.299 HA :: 4.078 HB2 :: 1.834 HB3 :: 2.046 HG2 :: 1.468 HG3 :: 1.650 HD2 :: 1.542 HD3 :: 1.542 HE2 :: 2.715 HE3 :: 2.715 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 :: 118.817 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.97 C 0.01 C Shift Assignments>> C :: 178.532 CA :: 52.853 CB :: 18.832 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.425 HA :: 4.347 HB1 :: 1.519 HB2 :: 1.519 HB3 :: 1.519 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.656 Ave N Shift Values>> N :: 123.23(3.54) 1.L21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.28 R 0.12 G 0.04 A 0.04 C Shift Assignments>> C :: 177.784 CA :: 55.750 CB :: 42.898 CG :: 26.349 CD1 :: 26.485 CD2 :: 22.564 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 :: 7.508 HA :: 4.297 HB2 :: 1.612 HB3 :: 2.036 HG :: 2.065 HD11 :: 0.939 HD12 :: 0.939 HD13 :: 0.939 HD21 :: 0.905 HD22 :: 0.905 HD23 :: 0.905 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 :: 118.594 Ave N Shift Values>> N :: 121.86(3.9) 1.G22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.09 C 0.02 R 0.01 C Shift Assignments>> C :: 173.605 CA :: 45.330 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.814 HA2 :: 3.892 HA3 :: 4.144 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.650 Ave N Shift Values>> N :: 109.67(3.87) 1.G23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.68 L 0.19 R 0.06 C 0.04 HN Overlap>> 1.G46 1.G46 C Shift Assignments>> C :: 174.061 CA :: 44.772 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.139 HA2 :: 3.964 HA3 :: 4.175 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.011 Ave N Shift Values>> N :: 109.67(3.87) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 L 0.27 R 0.15 C 0.04 C Shift Assignments>> C :: 175.046 CA :: 44.422 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.497 HA2 :: 3.948 HA3 :: 4.342 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.826 Ave N Shift Values>> N :: 109.67(3.87) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 C 0.06 L 0.04 A 0.01 C Shift Assignments>> C :: 176.272 CA :: 47.101 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.616 HA2 :: 3.853 HA3 :: 4.008 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.830 Ave N Shift Values>> N :: 109.67(3.87) 1.R26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.41 K 0.07 G 0.04 L 0.01 C Shift Assignments>> C :: 177.848 CA :: 57.663 CB :: 29.811 CG :: 27.045 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>> H :: 8.770 HA :: 4.283 HB2 :: 1.913 HB3 :: 1.913 HG2 :: 1.701 HG3 :: 1.826 HD2 :: 3.187 HD3 :: 3.314 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 :: 123.109 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.I27 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 :: 177.473 CA :: 63.036 CB :: 36.664 CG1 :: 28.644 CG2 :: 18.762 CD1 :: 12.676 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.708 HA :: 3.787 HB :: 2.012 HG12 :: 1.353 HG13 :: 1.459 HG21 :: 0.955 HG22 :: 0.955 HG23 :: 0.955 HD11 :: 0.851 HD12 :: 0.851 HD13 :: 0.851 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 :: 118.104 Ave N Shift Values>> N :: 121.46(4.28) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.36 I 0.18 K 0.05 HN Overlap>> 1.A6 1.A6 C Shift Assignments>> C :: 179.514 CA :: 59.450 CB :: 29.600 CG :: 36.448 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 :: 7.872 HA :: 3.954 HB2 :: 2.160 HB3 :: 2.160 HG2 :: 2.415 HG3 :: 2.415 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.934 Ave N Shift Values>> N :: 120.67(3.48) 1.E29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.37 I 0.16 K 0.07 C Shift Assignments>> C :: 179.182 CA :: 59.173 CB :: 29.503 CG :: 36.320 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 :: 8.166 HA :: 4.028 HB2 :: 2.182 HB3 :: 2.182 HG2 :: 2.450 HG3 :: 2.450 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 :: 118.134 Ave N Shift Values>> N :: 120.67(3.48) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.52 C 0.41 R 0.04 HN Overlap>> 1.K58 1.K58 C Shift Assignments>> C :: 178.796 CA :: 57.654 CB :: 41.629 CG :: 26.685 CD1 :: 26.330 CD2 :: 22.980 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 :: 7.695 HA :: 4.028 HB2 :: 1.328 HB3 :: 2.022 HG :: 1.882 HD11 :: 0.867 HD12 :: 0.867 HD13 :: 0.867 HD21 :: 0.801 HD22 :: 0.801 HD23 :: 0.801 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 :: 120.242 Ave N Shift Values>> N :: 121.86(3.9) 1.K31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.44 R 0.03 C Shift Assignments>> C :: 178.919 CA :: 60.240 CB :: 32.015 CG :: 24.759 CD :: 29.610 CE :: 41.754 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 :: 8.561 HA :: 3.532 HB2 :: 1.645 HB3 :: 1.773 HG2 :: 0.929 HG3 :: 0.929 HD2 :: 1.562 HD3 :: 1.562 HE2 :: 2.803 HE3 :: 2.803 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 :: 120.506 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 R 0.17 K 0.14 G 0.13 HN Overlap>> 1.K17 1.K17 C Shift Assignments>> C :: 179.392 CA :: 59.356 CB :: 32.117 CG :: 24.618 CD :: 29.111 CE :: 43.754 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 :: 7.699 HB2 :: 1.878 HB3 :: 1.878 HG3 :: 1.412 HD2 :: 1.679 HD3 :: 1.679 HE2 :: 2.759 HE3 :: 2.759 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 :: 118.566 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.41 R 0.13 C Shift Assignments>> C :: 178.355 CA :: 58.633 CB :: 31.904 CD :: 28.520 CE :: 41.721 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 :: 7.752 HA :: 4.117 HB2 :: 1.919 HB3 :: 1.919 HG2 :: 1.581 HG3 :: 1.581 HD2 :: 1.722 HD3 :: 1.722 HE2 :: 2.934 HE3 :: 2.934 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 :: 118.964 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.4 C 0.39 E 0.13 V 0.05 K 0.01 C Shift Assignments>> C :: 175.521 CA :: 60.987 CB :: 36.600 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.393 HA :: 3.967 HB2 :: 2.803 HB3 :: 3.557 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 :: 119.956 Ave N Shift Values>> N :: 120.17(4.64) 1.E35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 E 0.3 I 0.24 K 0.03 C Shift Assignments>> C :: 179.684 CA :: 60.059 CB :: 29.718 CG :: 36.764 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 :: 8.558 HA :: 3.891 HB2 :: 1.889 HB3 :: 2.055 HG2 :: 2.052 HG3 :: 2.136 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 :: 120.327 Ave N Shift Values>> N :: 120.67(3.48) 1.E36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.39 I 0.12 K 0.08 C Shift Assignments>> C :: 179.408 CA :: 59.148 CB :: 29.766 CG :: 36.046 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 :: 8.038 HA :: 4.051 HB2 :: 2.075 HB3 :: 2.184 HG2 :: 2.259 HG3 :: 2.372 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 :: 120.190 Ave N Shift Values>> N :: 120.67(3.48) 1.L37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.4 R 0.03 C Shift Assignments>> C :: 178.279 CA :: 57.803 CB :: 41.502 CG :: 26.774 CD1 :: 26.074 CD2 :: 24.080 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 :: 8.065 HA :: 4.079 HB2 :: 1.418 HB3 :: 2.097 HG :: 1.922 HD11 :: 0.893 HD12 :: 0.893 HD13 :: 0.893 HD21 :: 0.916 HD22 :: 0.916 HD23 :: 0.916 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.102 Ave N Shift Values>> N :: 121.86(3.9) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.69 K 0.3 C Shift Assignments>> C :: 178.919 CA :: 60.794 CB :: 32.863 CG :: 25.504 CD :: 30.168 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 :: 8.741 HA :: 3.851 HB2 :: 2.027 HB3 :: 2.027 HG2 :: 1.400 HG3 :: 1.583 HD2 :: 1.746 HD3 :: 1.869 HE2 :: 2.711 HE3 :: 2.832 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 :: 119.980 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 K 0.47 C Shift Assignments>> C :: 178.622 CA :: 58.993 CB :: 32.097 CG :: 24.348 CD :: 29.023 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 :: 7.584 HA :: 4.125 HB2 :: 1.965 HB3 :: 1.965 HG2 :: 1.444 HG3 :: 1.535 HD2 :: 1.704 HD3 :: 1.704 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 :: 118.307 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.42 R 0.09 C Shift Assignments>> C :: 179.802 CA :: 59.322 CB :: 32.505 CG :: 25.344 CE :: 42.034 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 :: 7.945 HA :: 4.069 HB2 :: 2.063 HB3 :: 1.845 HG2 :: 1.491 HG3 :: 1.653 HD2 :: 1.862 HD3 :: 1.862 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 :: 118.826 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 C Shift Assignments>> C :: 178.146 CA :: 65.037 CB :: 37.950 CG1 :: 30.933 CG2 :: 17.946 CD1 :: 14.860 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 :: 8.369 HA :: 3.659 HB :: 1.990 HG12 :: 0.942 HG13 :: 1.834 HG21 :: 0.904 HG22 :: 0.904 HG23 :: 0.904 HD11 :: 0.756 HD12 :: 0.756 HD13 :: 0.756 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 :: 118.958 Ave N Shift Values>> N :: 121.46(4.28) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.38 I 0.14 K 0.09 HN Overlap>> 1.K58 1.K58 1.E56 1.E56 C Shift Assignments>> C :: 178.697 CA :: 58.927 CB :: 29.399 CG :: 36.156 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 :: 7.805 HA :: 4.094 HB2 :: 2.196 HB3 :: 2.196 HG2 :: 2.325 HG3 :: 2.533 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 :: 120.331 Ave N Shift Values>> N :: 120.67(3.48) 1.E43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.46 C 0.38 K 0.09 I 0.04 C Shift Assignments>> C :: 177.551 CA :: 56.800 CB :: 29.931 CG :: 36.266 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 :: 7.701 HA :: 4.291 HB2 :: 2.060 HB3 :: 2.209 HG2 :: 2.504 HG3 :: 2.297 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 :: 117.120 Ave N Shift Values>> N :: 120.67(3.48) 1.L44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.31 R 0.08 G 0.02 C Shift Assignments>> C :: 178.596 CA :: 56.448 CB :: 42.519 CG :: 26.278 CD1 :: 26.234 CD2 :: 23.653 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 :: 7.581 HA :: 4.251 HB2 :: 1.568 HB3 :: 2.001 HG :: 2.072 HD11 :: 0.928 HD12 :: 0.928 HD13 :: 0.928 HD21 :: 0.827 HD22 :: 0.827 HD23 :: 0.827 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 :: 120.940 Ave N Shift Values>> N :: 121.86(3.9) 1.G45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.89 L 0.06 C 0.03 C Shift Assignments>> C :: 174.853 CA :: 46.233 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.232 HA2 :: 3.933 HA3 :: 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 :: 108.689 Ave N Shift Values>> N :: 109.67(3.87) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 L 0.12 C 0.03 R 0.02 HN Overlap>> 1.G23 1.G23 C Shift Assignments>> C :: 174.351 CA :: 45.105 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.176 HA2 :: 3.991 HA3 :: 4.188 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.029 Ave N Shift Values>> N :: 109.67(3.87) 1.G47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.1 C 0.03 R 0.01 C Shift Assignments>> C :: 174.671 CA :: 45.254 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.290 HA2 :: 3.894 HA3 :: 4.200 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.183 Ave N Shift Values>> N :: 109.67(3.87) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.11 C 0.03 R 0.01 C Shift Assignments>> C :: 174.321 CA :: 45.192 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.027 HA2 :: 3.976 HA3 :: 4.073 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.616 Ave N Shift Values>> N :: 109.67(3.87) 1.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.47 C 0.37 K 0.09 I 0.04 C Shift Assignments>> C :: 177.072 CA :: 56.330 CB :: 29.602 CG :: 36.461 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 :: 8.486 HA :: 4.425 HB2 :: 2.016 HB3 :: 2.134 HG2 :: 2.324 HG3 :: 2.324 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.057 Ave N Shift Values>> N :: 120.67(3.48) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.86 C 0.13 C Shift Assignments>> C :: 176.774 CA :: 64.864 CB :: 32.179 CG1 :: 20.976 CG2 :: 21.877 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 :: 8.095 HA :: 3.792 HB :: 2.129 HG11 :: 0.911 HG12 :: 0.911 HG13 :: 0.911 HG21 :: 0.974 HG22 :: 0.974 HG23 :: 0.974 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 :: 122.122 Ave N Shift Values>> N :: 121.14(4.54) 1.K51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.51 K 0.44 R 0.02 C Shift Assignments>> C :: 178.530 CA :: 59.348 CB :: 32.265 CG :: 24.344 CE :: 41.986 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 :: 8.268 HA :: 4.195 HB2 :: 1.869 HB3 :: 1.869 HG2 :: 1.496 HG3 :: 1.496 HD2 :: 1.722 HD3 :: 1.722 HE2 :: 2.993 HE3 :: 2.993 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 :: 120.602 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.41 R 0.14 C Shift Assignments>> C :: 179.132 CA :: 58.811 CB :: 32.054 CG :: 24.663 CD :: 28.805 CE :: 42.076 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 :: 7.595 HA :: 4.162 HB2 :: 1.925 HB3 :: 1.925 HG2 :: 1.494 HG3 :: 1.494 HD2 :: 1.706 HD3 :: 1.706 HE2 :: 2.970 HE3 :: 2.970 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 :: 117.547 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.79 C 0.2 HN Overlap>> 1.L7 1.L7 C Shift Assignments>> C :: 177.933 CA :: 66.065 CB :: 31.248 CG1 :: 22.812 CG2 :: 23.551 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 :: 7.597 HA :: 3.767 HB :: 2.108 HG11 :: 0.951 HG12 :: 0.951 HG13 :: 0.951 HG21 :: 1.030 HG22 :: 1.030 HG23 :: 1.030 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 :: 119.190 Ave N Shift Values>> N :: 121.14(4.54) 1.E54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 E 0.36 I 0.16 K 0.09 C Shift Assignments>> C :: 179.352 CA :: 59.153 CB :: 29.224 CG :: 36.106 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 :: 8.609 HA :: 3.833 HB2 :: 2.065 HB3 :: 2.065 HG2 :: 2.249 HG3 :: 2.390 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 :: 120.226 Ave N Shift Values>> N :: 120.67(3.48) 1.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.36 I 0.17 K 0.07 C Shift Assignments>> C :: 179.084 CA :: 59.295 CB :: 29.361 CG :: 36.282 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 :: 7.713 HA :: 4.084 HB2 :: 2.132 HB3 :: 2.250 HG2 :: 2.329 HG3 :: 2.487 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.148 Ave N Shift Values>> N :: 120.67(3.48) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 E 0.35 I 0.16 K 0.02 HN Overlap>> 1.E42 1.E42 C Shift Assignments>> C :: 179.773 CA :: 59.528 CB :: 30.162 CG :: 36.808 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 :: 7.899 HA :: 4.079 HB2 :: 2.166 HB3 :: 2.266 HG2 :: 2.310 HG3 :: 2.531 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 :: 120.301 Ave N Shift Values>> N :: 120.67(3.48) 1.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.71 C 0.28 C Shift Assignments>> C :: 176.984 CA :: 66.734 CB :: 31.425 CG1 :: 22.017 CG2 :: 24.727 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 :: 8.652 HA :: 3.540 HB :: 2.230 HG11 :: 0.890 HG12 :: 0.890 HG13 :: 0.890 HG21 :: 1.062 HG22 :: 1.062 HG23 :: 1.062 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.536 Ave N Shift Values>> N :: 121.14(4.54) 1.K58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 K 0.43 R 0.05 HN Overlap>> 1.L30 1.E42 1.L30 1.E42 C Shift Assignments>> C :: 178.972 CA :: 59.357 CB :: 32.186 CG :: 24.633 CE :: 42.154 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 :: 7.791 HA :: 4.199 HB2 :: 1.954 HB3 :: 1.954 HG2 :: 1.598 HG3 :: 1.598 HD2 :: 1.725 HD3 :: 1.725 HE2 :: 2.934 HE3 :: 2.934 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 :: 120.219 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.41 R 0.11 C Shift Assignments>> C :: 179.180 CA :: 59.285 CB :: 32.345 CD :: 29.070 CE :: 42.239 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 :: 7.849 HA :: 4.069 HB2 :: 1.939 HB3 :: 1.939 HG2 :: 1.483 HG3 :: 1.483 HD2 :: 1.698 HD3 :: 1.698 HE2 :: 2.963 HE3 :: 2.963 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 :: 118.252 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 L 0.46 R 0.03 C Shift Assignments>> C :: 178.413 CA :: 57.798 CB :: 41.150 CG :: 27.316 CD1 :: 24.431 CD2 :: 26.219 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 :: 7.825 HA :: 4.242 HB2 :: 1.604 HB3 :: 1.914 HG :: 1.705 HD11 :: 1.002 HD12 :: 1.002 HD13 :: 1.002 HD21 :: 0.867 HD22 :: 0.867 HD23 :: 0.867 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 121.243 Ave N Shift Values>> N :: 121.86(3.9) 1.E61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 I 0.26 E 0.26 K 0.01 C Shift Assignments>> C :: 179.078 CA :: 60.104 CB :: 29.864 CG :: 37.132 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 :: 8.582 HA :: 3.800 HB2 :: 2.130 HB3 :: 2.319 HG2 :: 2.152 HG3 :: 2.411 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 :: 118.844 Ave N Shift Values>> N :: 120.67(3.48) 1.E62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 E 0.37 I 0.15 K 0.07 C Shift Assignments>> C :: 178.847 CA :: 59.067 CB :: 29.440 CG :: 36.308 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 :: 8.032 HA :: 3.990 HB2 :: 2.099 HB3 :: 2.186 HG2 :: 2.340 HG3 :: 2.447 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 :: 117.659 Ave N Shift Values>> N :: 120.67(3.48) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.38 I 0.14 K 0.06 C Shift Assignments>> C :: 179.784 CA :: 59.300 CB :: 29.728 CG :: 36.303 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 :: 7.958 HA :: 4.012 HB2 :: 2.080 HB3 :: 2.229 HG2 :: 2.306 HG3 :: 2.306 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.290 Ave N Shift Values>> N :: 120.67(3.48) 1.I64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.71 C 0.28 C Shift Assignments>> C :: 177.655 CA :: 64.256 CB :: 38.002 CG1 :: 30.344 CG2 :: 17.630 CD1 :: 15.146 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 :: 8.160 HA :: 3.711 HB :: 1.942 HG12 :: 1.082 HG13 :: 1.790 HG21 :: 0.910 HG22 :: 0.910 HG23 :: 0.910 HD11 :: 0.833 HD12 :: 0.833 HD13 :: 0.833 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 :: 118.453 Ave N Shift Values>> N :: 121.46(4.28) 1.K65 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 :: 177.076 CA :: 58.421 CB :: 32.639 CG :: 25.180 CD :: 29.475 CE :: 41.907 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 :: 7.664 HA :: 4.111 HB2 :: 1.936 HB3 :: 1.936 HG2 :: 1.503 HG3 :: 1.503 HD2 :: 1.680 HD3 :: 1.680 HE2 :: 2.952 HE3 :: 2.952 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 :: 118.871 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.K66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.45 C 0.38 R 0.15 G 0.01 C Shift Assignments>> C :: 175.897 CA :: 56.352 CB :: 33.024 CG :: 25.085 CD :: 29.180 CE :: 42.428 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 :: 7.246 HA :: 4.320 HB2 :: 1.804 HB3 :: 2.028 HG2 :: 1.467 HG3 :: 1.629 HD2 :: 1.701 HD3 :: 1.701 HE2 :: 2.991 HE3 :: 2.991 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 :: 116.944 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.45 C 0.32 R 0.16 G 0.04 C Shift Assignments>> CA :: 57.117 CB :: 42.999 CG :: 26.912 CD1 :: 26.448 CD2 :: 23.228 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 :: 7.220 HA :: 4.082 HB2 :: 1.594 HB3 :: 1.764 HG :: 1.827 HD11 :: 0.912 HD12 :: 0.912 HD13 :: 0.912 HD21 :: 0.850 HD22 :: 0.850 HD23 :: 0.850 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 :: 126.471 Ave N Shift Values>> N :: 121.86(3.9) 2.HTS1 Overall Status: Residue type HTS not supported. ########################################################################### Overall Results: #Consistent: 66 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 65 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 67 #Suspicious: 0 C Shift Results: #Consistent: 293 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 498 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 64 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E15 HG2 = 0.804(S), Expected = 2.27, Std = 0.2100, ChiSquare = 2.9319e-12 1.E15 HG3 = 1.448(S), Expected = 2.25, Std = 0.2200, ChiSquare = 2.6692e-04