Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> M 0.12 H 0.12 R 0.11 L 0.1 K 0.1 E 0.08 W 0.07 C 0.07 F 0.06 D 0.05 S 0.03 N 0.02 A 0.01 C Shift Assignments>> C :: 175.865 CA :: 56.247(S) Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA3 :: 4.366 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.A2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.08 C 0.02 C Shift Assignments>> C :: 177.984 CA :: 52.532 CB :: 19.489 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.412 HA :: 4.369 HB1 :: 1.461 HB2 :: 1.461 HB3 :: 1.461 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.848 Ave N Shift Values>> N :: 123.23(3.54) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.25 K 0.21 C 0.18 R 0.1 H 0.1 W 0.06 E 0.04 V 0.01 C Shift Assignments>> C :: 176.901 CA :: 55.644 CB :: 32.952 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 :: 8.580 HA :: 4.532 HB2 :: 2.103 HB3 :: 2.091 HG2 :: 2.651 HG3 :: 2.605 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.481 Ave N Shift Values>> N :: 120.09(3.57) 1.G4 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 :: 174.026 CA :: 45.304 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.559 HA2 :: 3.994 HA3 :: 3.985 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.838 Ave N Shift Values>> N :: 109.67(3.87) 1.M5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.26 K 0.21 C 0.18 R 0.1 H 0.1 W 0.06 E 0.04 V 0.01 C Shift Assignments>> C :: 176.221 CA :: 55.410 CB :: 32.973 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 :: 8.277 HA :: 4.545 HB2 :: 2.079 HB3 :: 2.130 HG2 :: 2.655 HG3 :: 2.611 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.597 Ave N Shift Values>> N :: 120.09(3.57) 1.R6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 H 0.16 C 0.14 W 0.13 E 0.13 M 0.13 K 0.1 V 0.01 HN Overlap>> 1.W46 1.W46 C Shift Assignments>> C :: 175.812 CA :: 56.321 CB :: 31.036 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 :: 8.488 HA :: 4.439 HB2 :: 1.846 HB3 :: 1.847 HG2 :: 1.724 HG3 :: 1.719 HD2 :: 3.266 HD3 :: 3.267 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 :: 122.923 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.N7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.59 D 0.16 C 0.1 F 0.06 L 0.04 C Shift Assignments>> C :: 175.326 CA :: 52.922 CB :: 38.658 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 :: 8.655 HA :: 4.806 HB2 :: 2.726 HB3 :: 2.906 HD21 :: 7.030 HD22 :: 7.644 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 :: 121.334 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.25 L 0.25 D 0.17 F 0.14 R 0.08 C 0.06 N 0.01 I 0.01 C Shift Assignments>> CA :: 56.236 CB :: 41.820 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 :: 8.424 HA :: 4.179 HB2 :: 1.649 HB3 :: 1.610 HG :: 1.617 HD11 :: 0.834 HD12 :: 0.834 HD13 :: 0.834 HD21 :: 0.914 HD22 :: 0.914 HD23 :: 0.914 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 :: 123.548 Ave N Shift Values>> N :: 121.86(3.9) 1.D9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.23 F 0.17 K 0.11 C 0.08 N 0.07 I 0.01 C Shift Assignments>> C :: 176.739 CA :: 55.550 CB :: 40.864 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.299 HA :: 4.505 HB2 :: 2.685 HB3 :: 2.694 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 119.761 Ave N Shift Values>> N :: 120.65(3.86) 1.E10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 H 0.17 W 0.14 E 0.14 C 0.14 M 0.11 K 0.08 C Shift Assignments>> C :: 175.546 CA :: 56.141 CB :: 30.733 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 :: 7.856 HA :: 4.350 HB2 :: 2.161 HB3 :: 2.148 HG2 :: 1.904 HG3 :: 1.902 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 :: 118.270 Ave N Shift Values>> N :: 120.67(3.48) 1.C11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 C 0.17 E 0.15 K 0.14 H 0.11 R 0.1 I 0.07 M 0.02 V 0.01 C Shift Assignments>> C :: 176.541 CA :: 58.652 CB :: 29.237 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.895 HA :: 4.616 HB2 :: 3.159 HB3 :: 2.974 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.172 Ave N Shift Values>> N :: 120.17(4.64) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 W 0.18 E 0.14 R 0.1 K 0.1 H 0.1 I 0.09 V 0.03 M 0.02 C Shift Assignments>> C :: 177.203 CA :: 59.486 CB :: 29.641 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.516 HA :: 3.951 HB2 :: 2.132 HB3 :: 2.121 HG2 :: 2.383 HG3 :: 2.420 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 :: 131.989 Ave N Shift Values>> N :: 120.67(3.48) 1.V13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 P 0.27 C 0.09 I 0.01 HN Overlap>> 1.F30 1.F30 C Shift Assignments>> C :: 180.331 CA :: 66.055 CB :: 32.170 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 :: 8.091 HA :: 3.753 HB :: 1.219 HG11 :: 0.955 HG12 :: 0.955 HG13 :: 0.955 HG21 :: 0.401 HG22 :: 0.401 HG23 :: 0.401 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 :: 123.125 Ave N Shift Values>> N :: 121.14(4.54) 1.C14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 P 0.17 C 0.14 V 0.1 C Shift Assignments>> C :: 179.874 CA :: 66.240 CB :: 28.719 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.127 HA :: 4.208 HB2 :: 3.177 HB3 :: 2.992 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 :: 125.679 Ave N Shift Values>> N :: 120.17(4.64) 1.R15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 W 0.19 E 0.13 R 0.1 H 0.1 I 0.08 K 0.07 V 0.04 M 0.02 C Shift Assignments>> C :: 177.657 CA :: 59.669 CB :: 29.972 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 :: 8.074 HA :: 4.027 HB2 :: 2.029 HB3 :: 2.029 HG2 :: 1.648 HG3 :: 1.916 HD2 :: 3.287 HD3 :: 3.287 HE :: 7.389 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 :: 122.006 NE :: 85.195 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.D16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.35 L 0.21 N 0.15 F 0.11 C 0.06 K 0.06 C Shift Assignments>> C :: 176.502 CA :: 54.349 CB :: 40.757 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 7.562 HA :: 4.823 HB2 :: 2.740 HB3 :: 2.963 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 :: 117.964 Ave N Shift Values>> N :: 120.65(3.86) 1.G17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.07 C 0.03 C Shift Assignments>> C :: 175.569 CA :: 45.673 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.933 HA2 :: 3.856 HA3 :: 4.268 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.524 Ave N Shift Values>> N :: 109.67(3.87) 1.G18 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 :: 173.675 CA :: 45.786 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.548 HA2 :: 4.084 HA3 :: 3.424 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.089 Ave N Shift Values>> N :: 109.67(3.87) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.15 C 0.15 H 0.14 M 0.13 W 0.13 E 0.12 K 0.12 V 0.01 C Shift Assignments>> C :: 176.228 CA :: 56.982 CB :: 31.338 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 :: 8.734 HA :: 4.157 HB2 :: 1.644 HB3 :: 1.920 HG2 :: 2.166 HG3 :: 1.916 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 :: 125.040 Ave N Shift Values>> N :: 120.67(3.48) 1.L20 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 C Shift Assignments>> C :: 176.799 CA :: 53.358 CB :: 45.743 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 :: 8.532 HA :: 4.498 HB2 :: 1.658 HB3 :: 1.333 HG :: 1.299 HD11 :: 0.651 HD12 :: 0.651 HD13 :: 0.651 HD21 :: 0.087 HD22 :: 0.087 HD23 :: 0.087 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 124.732 Ave N Shift Values>> N :: 121.86(3.9) 1.F21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.32 C 0.28 I 0.16 E 0.08 D 0.04 N 0.03 L 0.02 M 0.02 C Shift Assignments>> C :: 173.681 CA :: 57.733 CB :: 38.281 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 :: 8.833 HA :: 4.647 HB2 :: 3.522 HB3 :: 2.680 HD1 :: 7.105 HD2 :: 7.105 HE1 :: 7.336 HE2 :: 7.336 HZ :: 7.245 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.079 Ave N Shift Values>> N :: 120.45(4.18) 1.C22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.98 G 0.01 C Shift Assignments>> C :: 173.741 CA :: 52.376 CB :: 50.955 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.899 HA :: 6.050 HB2 :: 4.274 HB3 :: 2.670 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 113.568 Ave N Shift Values>> N :: 120.17(4.64) 1.C23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.14 R 0.14 E 0.12 H 0.12 K 0.11 M 0.1 V 0.05 C Shift Assignments>> C :: 175.487 CA :: 58.376 CB :: 31.383 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.642 HA :: 5.060 HB2 :: 3.254 HB3 :: 3.677 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 :: 119.782 Ave N Shift Values>> N :: 120.17(4.64) 1.D24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.33 K 0.18 L 0.14 C 0.13 D 0.08 I 0.08 R 0.01 C Shift Assignments>> C :: 178.262 CA :: 58.127 CB :: 40.996 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.949 HA :: 4.349 HB2 :: 2.782 HB3 :: 2.793 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.166 Ave N Shift Values>> N :: 120.65(3.86) 1.T25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 177.392 CA :: 66.751 CB :: 68.592 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 :: 8.261 HA :: 4.048 HB :: 4.431 HG21 :: 1.271 HG22 :: 1.271 HG23 :: 1.271 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 :: 116.950 Ave N Shift Values>> N :: 115.42(4.75) 1.C26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.38 P 0.32 C 0.14 I 0.13 W 0.01 C Shift Assignments>> C :: 177.812 CA :: 65.183 CB :: 30.515 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.039 HA :: 3.966 HB2 :: 3.284 HB3 :: 3.263 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 :: 127.681 Ave N Shift Values>> N :: 120.17(4.64) 1.S27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.886 CA :: 61.525 CB :: 63.240 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.739 HA :: 4.334 HB2 :: 3.982 HB3 :: 3.980 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 :: 113.441 Ave N Shift Values>> N :: 116.28(3.52) 1.R28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.16 R 0.16 E 0.16 C 0.16 H 0.15 M 0.08 K 0.07 V 0.01 I 0.01 C Shift Assignments>> C :: 177.480 CA :: 57.562 CB :: 30.618 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 :: 7.165 HA :: 4.420 HB2 :: 1.930 HB3 :: 2.038 HG2 :: 1.730 HG3 :: 1.730 HD2 :: 3.267 HD3 :: 3.265 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 116.951 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.V29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.53 P 0.27 C 0.15 I 0.01 C Shift Assignments>> C :: 176.065 CA :: 63.842 CB :: 33.305 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 :: 7.180 HA :: 3.955 HB :: 1.498 HG11 :: 0.669 HG12 :: 0.669 HG13 :: 0.669 HG21 :: 0.212 HG22 :: 0.212 HG23 :: 0.212 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 :: 117.437 Ave N Shift Values>> N :: 121.14(4.54) 1.F30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.3 D 0.26 F 0.17 C 0.12 L 0.11 I 0.01 HN Overlap>> 1.V13 1.V13 C Shift Assignments>> C :: 176.539 CA :: 54.799 CB :: 39.378 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 :: 8.142 HA :: 5.172 HB2 :: 2.548 HB3 :: 3.147 HD1 :: 6.838 HD2 :: 6.838 HE1 :: 7.157 HE2 :: 7.157 HZ :: 7.144 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 123.211 Ave N Shift Values>> N :: 120.45(4.18) 1.H31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.38 C 0.23 V 0.15 P 0.11 W 0.07 E 0.01 R 0.01 K 0.01 C Shift Assignments>> C :: 176.486 CA :: 63.365 CB :: 29.477 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 :: 7.685 HA :: 3.736 HB2 :: 3.147 HB3 :: 3.498 HD1 :: 11.622 HD2 :: 7.204 HE1 :: 7.677 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 :: 119.888 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.24 I 0.23 W 0.16 E 0.08 K 0.07 H 0.06 R 0.06 V 0.04 P 0.01 M 0.01 C Shift Assignments>> C :: 180.770 CA :: 60.765 CB :: 29.253 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 :: 8.764 HA :: 4.188 HB2 :: 2.235 HB3 :: 2.212 HG2 :: 2.561 HG3 :: 2.561 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 :: 114.077 Ave N Shift Values>> N :: 120.67(3.48) 1.D33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.22 F 0.22 L 0.21 D 0.16 C 0.09 R 0.02 I 0.02 N 0.01 C Shift Assignments>> C :: 178.865 CA :: 56.903 CB :: 41.268 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 8.359 HA :: 4.680 HB2 :: 2.929 HB3 :: 2.883 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.381 Ave N Shift Values>> N :: 120.65(3.86) 1.C34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.29 F 0.19 K 0.16 L 0.12 C 0.11 I 0.04 G 0.03 D 0.02 C Shift Assignments>> C :: 174.421 CA :: 59.206 CB :: 42.851 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.281 HA :: 4.565 HB2 :: 3.295 HB3 :: 2.643 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 :: 116.794 Ave N Shift Values>> N :: 120.17(4.64) 1.H35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 R 0.16 E 0.16 W 0.15 C 0.13 K 0.1 M 0.07 I 0.01 C Shift Assignments>> C :: 174.513 CA :: 56.381 CB :: 30.010 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 :: 7.759 HA :: 5.296 HB2 :: 3.374 HB3 :: 3.582 HD1 :: 11.402 HD2 :: 6.839 HE1 :: 7.907 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 :: 117.507 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 F 0.25 I 0.23 E 0.13 M 0.02 D 0.01 C Shift Assignments>> CA :: 58.730 CB :: 37.798 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 :: 7.718 HA :: 4.535 HB :: 2.143 HG12 :: 1.800 HG13 :: 1.327 HG21 :: 0.937 HG22 :: 0.937 HG23 :: 0.937 HD11 :: 1.002 HD12 :: 1.002 HD13 :: 1.002 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 125.930 Ave N Shift Values>> N :: 121.46(4.28) 1.P37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.43 C 0.31 I 0.18 P 0.02 E 0.01 C Shift Assignments>> CA :: 63.220 CB :: 35.060 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 :: 4.999 HB2 :: 2.010 HB3 :: 2.486 HG2 :: 2.023 HG3 :: 1.890 HD2 :: 3.681 HD3 :: 3.602 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.P38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.37 C 0.24 P 0.18 W 0.06 K 0.04 R 0.02 H 0.02 M 0.01 E 0.01 C Shift Assignments>> C :: 176.427 CA :: 61.585 CB :: 32.452 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 :: 4.429 HB2 :: 2.157 HB3 :: 2.156 HG2 :: 1.794 HG3 :: 1.824 HD2 :: 3.062 HD3 :: 2.884 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.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.4 V 0.35 C 0.15 W 0.03 I 0.01 C Shift Assignments>> C :: 176.261 CA :: 62.972 CB :: 31.773 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 :: 8.222 HA :: 3.993 HB :: 2.131 HG11 :: 0.985 HG12 :: 0.985 HG13 :: 0.985 HG21 :: 0.988 HG22 :: 0.988 HG23 :: 0.988 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 :: 118.069 Ave N Shift Values>> N :: 121.14(4.54) 1.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.18 C 0.17 E 0.15 H 0.12 K 0.12 R 0.11 I 0.05 M 0.03 V 0.01 C Shift Assignments>> C :: 177.398 CA :: 58.663 CB :: 29.603 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 :: 8.453 HA :: 3.991 HB2 :: 2.050 HB3 :: 2.051 HG2 :: 2.303 HG3 :: 2.304 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.725 Ave N Shift Values>> N :: 120.67(3.48) 1.A41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.19 C 0.02 C Shift Assignments>> C :: 178.127 CA :: 53.708 CB :: 19.121 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.363 HA :: 4.238 HB1 :: 1.435 HB2 :: 1.435 HB3 :: 1.435 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.993 Ave N Shift Values>> N :: 123.23(3.54) 1.E42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 R 0.17 E 0.15 W 0.15 C 0.13 K 0.09 M 0.08 C Shift Assignments>> C :: 175.760 CA :: 55.900 CB :: 30.124 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 :: 8.173 HA :: 4.449 HB2 :: 1.865 HB3 :: 1.862 HG2 :: 2.219 HG3 :: 2.219 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 :: 117.596 Ave N Shift Values>> N :: 120.67(3.48) 1.R43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.16 C 0.15 H 0.14 M 0.13 W 0.13 E 0.12 K 0.11 V 0.01 C Shift Assignments>> C :: 175.397 CA :: 56.932 CB :: 31.286 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 :: 7.922 HA :: 4.299 HB2 :: 1.854 HB3 :: 2.005 HG2 :: 1.674 HG3 :: 1.690 HD2 :: 3.246 HD3 :: 3.240 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 120.615 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.T44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 58.765 CB :: 70.440 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 :: 7.722 HA :: 4.551 HB :: 4.100 HG21 :: 1.228 HG22 :: 1.228 HG23 :: 1.228 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 :: 113.684 Ave N Shift Values>> N :: 115.42(4.75) 1.P45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.5 C 0.29 I 0.09 P 0.06 K 0.01 C Shift Assignments>> C :: 175.546 CA :: 63.026 CB :: 34.506 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 :: 4.848 HB2 :: 2.430 HB3 :: 2.133 HG2 :: 1.697 HG3 :: 1.949 HD2 :: 3.506 HD3 :: 3.505 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.W46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 W 0.18 E 0.15 H 0.11 R 0.11 K 0.1 I 0.06 M 0.03 V 0.02 HN Overlap>> 1.R6 1.R6 C Shift Assignments>> C :: 176.173 CA :: 58.942 CB :: 29.741 Ave C Shift Values>> C :: 176.12(2.01) CA :: 57.66(2.58) CB :: 30.01(2.01) CG :: 110.59(1.88) CD1 :: 126.51(1.83) CD2 :: 127.57(1.55) CE2 :: 138.31(6.98) CE3 :: 120.43(1.79) CZ2 :: 114.26(1.12) CZ3 :: 121.35(1.53) CH2 :: 123.86(1.42) H Shift Assignments>> H :: 8.523 HA :: 4.449 HB2 :: 3.330 HB3 :: 3.416 HD1 :: 7.482 HE1 :: 10.185 HE3 :: 7.479 HZ2 :: 7.296 HZ3 :: 7.019 HH2 :: 6.953 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 122.827 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.N47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.39 L 0.21 N 0.19 K 0.07 F 0.05 C 0.05 R 0.01 C Shift Assignments>> C :: 172.555 CA :: 52.591 CB :: 41.257 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 :: 7.776 HA :: 4.541 HB2 :: 2.482 HB3 :: 2.540 HD21 :: 7.402 HD22 :: 6.854 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 :: 122.236 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 W 0.18 E 0.15 R 0.13 H 0.12 K 0.08 I 0.04 M 0.04 V 0.03 C Shift Assignments>> C :: 176.923 CA :: 58.946 CB :: 30.101 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.237 HA :: 4.291 HB2 :: 3.078 HB3 :: 3.143 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.430 Ave N Shift Values>> N :: 120.17(4.64) 1.I49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.13 F 0.04 C Shift Assignments>> C :: 176.658 CA :: 64.910 CB :: 38.888 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 :: 8.209 HA :: 3.743 HB :: 1.620 HG12 :: 1.181 HG13 :: 1.183 HG21 :: 0.634 HG22 :: 0.634 HG23 :: 0.634 HD11 :: 0.802 HD12 :: 0.802 HD13 :: 0.802 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.493 Ave N Shift Values>> N :: 121.46(4.28) 1.F50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.35 F 0.3 C 0.19 K 0.09 L 0.01 R 0.01 C Shift Assignments>> C :: 178.563 CA :: 61.473 CB :: 41.423 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 :: 8.264 HA :: 4.564 HB2 :: 3.221 HB3 :: 3.570 HD1 :: 7.178 HD2 :: 7.178 HE1 :: 7.063 HE2 :: 7.063 HZ :: 7.053 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 :: 121.604 Ave N Shift Values>> N :: 120.45(4.18) 1.C51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.37 V 0.3 C 0.16 I 0.1 W 0.03 C Shift Assignments>> C :: 177.436 CA :: 63.812 CB :: 30.650 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.729 HA :: 4.404 HB2 :: 3.035 HB3 :: 3.026 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 :: 125.154 Ave N Shift Values>> N :: 120.17(4.64) 1.R52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.17 W 0.16 E 0.15 C 0.15 H 0.14 R 0.11 I 0.03 M 0.03 L 0.01 C Shift Assignments>> C :: 176.497 CA :: 57.490 CB :: 29.109 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 :: 7.834 HA :: 4.157 HB2 :: 1.801 HB3 :: 1.809 HG2 :: 1.483 HG3 :: 1.480 HD2 :: 3.033 HD3 :: 3.030 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 :: 117.911 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.M53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.19 M 0.19 C 0.17 R 0.13 H 0.11 W 0.09 E 0.07 V 0.02 C Shift Assignments>> C :: 176.524 CA :: 56.508 CB :: 32.398 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 :: 7.845 HA :: 4.410 HB2 :: 2.644 HB3 :: 2.650 HG2 :: 2.196 HG3 :: 2.198 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 119.532 Ave N Shift Values>> N :: 120.09(3.57) 1.K54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.23 M 0.23 C 0.21 R 0.09 H 0.08 W 0.06 E 0.04 V 0.03 C Shift Assignments>> C :: 176.646 CA :: 56.740 CB :: 33.209 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 :: 7.953 HA :: 4.473 HB2 :: 1.943 HB3 :: 1.962 HG2 :: 1.555 HG3 :: 1.574 HD2 :: 1.787 HD3 :: 1.783 HE2 :: 3.075 HE3 :: 3.076 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 :: 121.317 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 R 0.17 E 0.16 W 0.15 C 0.14 M 0.08 K 0.07 C Shift Assignments>> C :: 175.746 CA :: 56.677 CB :: 30.439 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 :: 8.300 HA :: 4.395 HB2 :: 2.013 HB3 :: 2.181 HG2 :: 2.356 HG3 :: 2.342 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.145 Ave N Shift Values>> N :: 120.67(3.48) 1.S56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> CA :: 60.049 CB :: 64.807 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.011 HA :: 4.323 HB2 :: 3.924 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 :: 122.834 Ave N Shift Values>> N :: 116.28(3.52) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 55 #Clerical: 0 #Suspicious: 0 #Anomalous: 0 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 55 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 56 #Suspicious: 0 C Shift Results: #Consistent: 158 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 354 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 53 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.G1 Typing: Mistyped 1.G1 CA = 56.247(S), Expected = 45.35, Std = 1.3400, ChiSquare = 4.2195e-16