Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.V1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable PRTL>> I 0.23 T 0.18 V 0.17 C 0.1 S 0.06 F 0.06 Y 0.06 P 0.04 E 0.01 R 0.01 K 0.01 H 0.01 C Shift Assignments>> CA :: 61.164 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) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.14 L 0.12 M 0.1 H 0.08 Q 0.07 R 0.07 N 0.07 K 0.06 A 0.05 C 0.05 E 0.04 F 0.03 Y 0.03 S 0.01 C Shift Assignments>> CA :: 55.038 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 :: 8.582 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 :: 117.290 Ave N Shift Values>> N :: 120.65(3.86) 1.M3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.12 Y 0.12 C 0.12 S 0.09 E 0.09 K 0.07 R 0.07 H 0.06 Q 0.06 M 0.04 L 0.03 I 0.02 V 0.01 T 0.01 D 0.01 HN Overlap>> 1.S35 1.S35 C Shift Assignments>> CA :: 58.045 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 :: 8.539 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.021 Ave N Shift Values>> N :: 120.09(3.57) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.14 S 0.13 I 0.11 Y 0.11 F 0.11 T 0.07 V 0.07 E 0.05 K 0.04 R 0.04 H 0.03 Q 0.02 M 0.02 L 0.01 HN Overlap>> 1.S71 1.S71 C Shift Assignments>> C :: 176.458 CA :: 59.826 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.699 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 :: 121.274 Ave N Shift Values>> N :: 116.28(3.52) 1.N5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.27 N 0.24 D 0.13 L 0.07 M 0.05 H 0.04 C 0.03 R 0.03 Q 0.03 K 0.02 F 0.01 Y 0.01 E 0.01 C Shift Assignments>> CA :: 53.214 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 :: 8.125 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 :: 115.377 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.23 S 0.22 V 0.19 T 0.16 I 0.12 C 0.03 C Shift Assignments>> C :: 175.755 CA :: 63.534 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 :: 7.572 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 :: 121.274 Ave N Shift Values>> N :: 121.14(4.54) 1.V7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 C 0.42 HN Overlap>> 1.K51 1.K51 C Shift Assignments>> C :: 175.602 CA :: 63.725 CB :: 32.784 CG1 :: 18.733 CG2 :: 21.640 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 :: 8.572 HA :: 4.296 HB :: 2.060 HG11 :: 0.709 HG12 :: 0.709 HG13 :: 0.709 HG21 :: 0.831 HG22 :: 0.831 HG23 :: 0.831 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 :: 125.259 Ave N Shift Values>> N :: 121.14(4.54) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 K 0.42 R 0.07 C Shift Assignments>> C :: 172.743 CA :: 55.507 CB :: 36.176 CG :: 24.548 CD :: 28.908 CE :: 41.990 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 :: 7.437 HA :: 4.338 HB2 :: 1.583 HB3 :: 1.414 HG2 :: 1.038 HG3 :: 0.916 HD2 :: 1.530 HD3 :: 1.530 HE2 :: 2.722 HE3 :: 2.585 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 :: 121.875 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.T9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.86 C 0.13 C Shift Assignments>> C :: 173.660 CA :: 61.928 CB :: 71.703 CG2 :: 21.716 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 :: 8.041 HA :: 5.106 HB :: 3.505 HG21 :: 0.933 HG22 :: 0.933 HG23 :: 0.933 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 :: 121.187 Ave N Shift Values>> N :: 115.42(4.75) 1.Y10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.72 C 0.27 C Shift Assignments>> C :: 174.684 CA :: 56.348 CB :: 40.274 CD1 :: 133.045 CD2 :: 133.045 CE1 :: 117.551 CE2 :: 117.551 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 9.078 HA :: 4.786 HB2 :: 2.633 HB3 :: 2.575 HD1 :: 6.935 HD2 :: 6.935 HE1 :: 6.675 HE2 :: 6.675 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 :: 123.795 Ave N Shift Values>> N :: 120.52(4.2) 1.D11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.25 K 0.16 F 0.08 Y 0.06 N 0.05 C 0.05 R 0.04 C Shift Assignments>> C :: 176.137 CA :: 54.666 CB :: 41.695 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 :: 8.814 HA :: 4.755 HB2 :: 2.655 HB3 :: 2.526 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 :: 123.002 Ave N Shift Values>> N :: 120.65(3.86) 1.L12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 C 0.36 A 0.09 R 0.03 C Shift Assignments>> C :: 179.072 CA :: 53.940 CB :: 40.984 CG :: 27.560 CD1 :: 23.058 CD2 :: 26.612 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 :: 8.606 HA :: 4.807 HB2 :: 1.890 HB3 :: 1.553 HG :: 1.527 HD11 :: 0.516 HD12 :: 0.516 HD13 :: 0.516 HD21 :: 0.789 HD22 :: 0.789 HD23 :: 0.789 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 :: 121.896 Ave N Shift Values>> N :: 121.86(3.9) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 K 0.26 Q 0.22 R 0.13 M 0.03 E 0.01 C Shift Assignments>> C :: 175.923 CA :: 58.488 CB :: 28.270 CG :: 33.009 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 8.360 HA :: 3.977 HB2 :: 2.006 HB3 :: 1.923 HG2 :: 2.338 HG3 :: 2.273 HE21 :: 6.719 HE22 :: 7.323 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 119.615 NE2 :: 110.490 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.34 D 0.3 L 0.11 F 0.08 Y 0.07 C 0.07 HN Overlap>> 1.G74 1.G74 C Shift Assignments>> C :: 177.161 CA :: 53.405 CB :: 39.879 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 :: 7.843 HA :: 4.487 HB2 :: 3.037 HB3 :: 2.561 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 :: 115.289 Ave N Shift Values>> N :: 120.65(3.86) 1.G15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 L 0.11 C 0.03 R 0.01 F 0.01 HN Overlap>> 1.G49 1.G49 C Shift Assignments>> C :: 174.333 CA :: 45.188 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.799 HA2 :: 4.267 HA3 :: 3.743 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.917 Ave N Shift Values>> N :: 109.67(3.87) 1.S16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.146 CA :: 58.450 CB :: 64.517 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.927 HA :: 4.405 HB2 :: 4.068 HB3 :: 3.822 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 :: 116.054 Ave N Shift Values>> N :: 116.28(3.52) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.68 K 0.16 R 0.12 G 0.01 C Shift Assignments>> C :: 175.724 CA :: 55.049 CB :: 37.668 CG :: 24.548 CD :: 29.406 CE :: 41.994 Ave C Shift Values>> C :: 176.64(2) CA :: 56.95(2.2) CB :: 32.79(1.78) CG :: 24.89(1.13) CD :: 28.96(1.08) CE :: 41.89(0.82) H Shift Assignments>> H :: 9.127 HA :: 5.183 HB2 :: 1.221 HB3 :: 1.174 HG2 :: 1.367 HG3 :: 1.234 HD2 :: 1.479 HD3 :: 1.479 HE2 :: 2.919 HE3 :: 2.919 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 :: 117.434 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V18 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 V 0.19 A 0.01 C Shift Assignments>> C :: 183.445(S) CA :: 58.679 CB :: 34.509 CG1 :: 23.578 CG2 :: 20.187 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 :: 8.580 HA :: 5.015 HB :: 1.828 HG11 :: 0.912 HG12 :: 0.912 HG13 :: 0.912 HG21 :: 0.984 HG22 :: 0.984 HG23 :: 0.984 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 :: 117.543 Ave N Shift Values>> N :: 121.14(4.54) 1.H19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.25 K 0.17 Q 0.17 C 0.17 H 0.08 R 0.08 E 0.02 C Shift Assignments>> C :: 174.302 CA :: 54.590 CB :: 33.087 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 :: 8.901 HA :: 5.006 HB2 :: 2.478 HB3 :: 2.478 HD2 :: 6.497 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 :: 128.371 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.59 C 0.4 HN Overlap>> 1.N30 1.N30 C Shift Assignments>> C :: 176.045 CA :: 61.508 CB :: 32.614 CG1 :: 20.295 CG2 :: 20.847 Ave C Shift Values>> C :: 175.62(1.9) CA :: 62.49(2.86) CB :: 32.73(1.79) CG1 :: 21.49(1.36) CG2 :: 21.26(1.56) H Shift Assignments>> H :: 9.351 HA :: 4.446 HB :: 2.059 HG11 :: 1.037 HG12 :: 1.037 HG13 :: 1.037 HG21 :: 1.093 HG22 :: 1.093 HG23 :: 1.093 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 :: 123.150 Ave N Shift Values>> N :: 121.14(4.54) 1.F21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.25 C 0.12 I 0.1 K 0.07 L 0.07 D 0.04 C Shift Assignments>> C :: 178.613 CA :: 58.718 CB :: 40.669 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 :: 9.324 HA :: 4.886 HB2 :: 3.223 HB3 :: 3.194 HD1 :: 7.180 HD2 :: 7.180 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 :: 124.942 Ave N Shift Values>> N :: 120.45(4.18) 1.K22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 K 0.45 R 0.06 C Shift Assignments>> C :: 175.969 CA :: 59.864 CB :: 32.614 CG :: 25.033 CD :: 29.393 CE :: 41.990 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 :: 8.411 HA :: 3.939 HB2 :: 1.934 HB3 :: 1.934 HG2 :: 1.500 HG3 :: 1.500 HD2 :: 1.660 HD3 :: 1.660 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 :: 122.104 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.38 D 0.27 L 0.09 F 0.08 Y 0.07 C 0.07 C Shift Assignments>> C :: 176.794 CA :: 53.405 CB :: 39.642 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 :: 8.006 HA :: 4.489 HB2 :: 3.076 HB3 :: 2.637 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 :: 114.797 Ave N Shift Values>> N :: 120.65(3.86) 1.G24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 L 0.14 C 0.03 R 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 173.844 CA :: 44.996 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.346 HA2 :: 4.264 HA3 :: 3.515 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.105 Ave N Shift Values>> N :: 109.67(3.87) 1.K25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.35 R 0.26 C Shift Assignments>> C :: 175.862 CA :: 56.178 CB :: 33.640 CG :: 26.612 CD :: 28.908 CE :: 41.990 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 :: 4.354 HB2 :: 1.907 HB3 :: 1.837 HG2 :: 1.367 HG3 :: 1.068 HD2 :: 1.627 HD3 :: 1.527 HE2 :: 2.926 HE3 :: 2.926 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 :: 117.557 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M26 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.52 A 0.36 M 0.11 C Shift Assignments>> C :: 175.724 CA :: 55.469 CB :: 36.562 CG :: 34.351 CE :: 18.270 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 :: 8.599 HA :: 5.995(S) HB2 :: 2.947 HB3 :: 1.746 HG2 :: 2.947 HG3 :: 2.663 HE1 :: 2.157 HE2 :: 2.157 HE3 :: 2.157 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 :: 116.628 Ave N Shift Values>> N :: 120.09(3.57) 1.G27 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 L 0.24 R 0.13 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 183.552(S) CA :: 44.461 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.063 HA2 :: 4.820 HA3 :: 3.412 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.570 Ave N Shift Values>> N :: 109.67(3.87) 1.M28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 C 0.16 C Shift Assignments>> C :: 173.431 CA :: 52.106 CB :: 31.508 CG :: 35.851 CE :: 19.238 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 :: 8.751 HA :: 5.302 HB2 :: 2.716 HB3 :: 1.836 HG2 :: 2.905 HG3 :: 2.819 HE1 :: 2.110 HE2 :: 2.110 HE3 :: 2.110 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 :: 119.860 Ave N Shift Values>> N :: 120.09(3.57) 1.E29 Overall: Suspicious Typing: Suspicious SRO: Suspicious C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 Q 0.35 K 0.13 R 0.12 C Shift Assignments>> C :: 175.479 CA :: 54.099 CB :: 34.430 CG :: 27.165(S) 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 :: 8.904 HA :: 5.007 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 :: 123.440 Ave N Shift Values>> N :: 120.67(3.48) SRO Rule Breaks>> (CG > CB : 0.9917) 1.N30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 D 0.18 C 0.07 L 0.04 F 0.03 Y 0.03 HN Overlap>> 1.V20 1.V20 C Shift Assignments>> C :: 176.886 CA :: 51.418 CB :: 39.168 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.339 HA :: 4.623 HB2 :: 3.516 HB3 :: 3.099 HD21 :: 7.236 HD22 :: 7.668 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 :: 123.219 ND2 :: 111.928 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K31 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.6 K 0.29 R 0.08 C Shift Assignments>> C :: 175.663 CA :: 58.106 CB :: 31.429 CG :: 22.822 CD :: 29.218 CE :: 41.506 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 :: 8.512 HA :: 3.942 HB2 :: 1.552 HB3 :: 1.268 HG2 :: 0.868 HG3 :: 0.274(S) HD2 :: 1.436 HD3 :: 1.436 HE2 :: 2.753 HE3 :: 2.753 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 :: 116.491 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.F32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.26 F 0.23 C 0.16 D 0.09 N 0.08 I 0.05 L 0.05 E 0.02 M 0.01 C Shift Assignments>> C :: 176.060 CA :: 56.577 CB :: 38.852 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.507 HA :: 4.755 HB2 :: 3.515 HB3 :: 2.766 HD1 :: 7.180 HD2 :: 7.180 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 117.885 Ave N Shift Values>> N :: 120.45(4.18) 1.G33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.08 C 0.03 C Shift Assignments>> C :: 173.828 CA :: 45.646 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.062 HA2 :: 4.561 HA3 :: 4.034 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.245 Ave N Shift Values>> N :: 109.67(3.87) 1.K34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.58 C 0.31 R 0.06 A 0.01 G 0.01 C Shift Assignments>> C :: 175.862 CA :: 53.061 CB :: 34.193 CG :: 24.401 CD :: 28.424 CE :: 41.990 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 :: 7.561 HA :: 4.642 HB2 :: 1.941 HB3 :: 1.666 HG2 :: 1.432 HG3 :: 1.309 HD2 :: 1.621 HD3 :: 1.621 HE2 :: 2.956 HE3 :: 2.956 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 :: 117.724 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.M3 1.M3 C Shift Assignments>> C :: 174.210 CA :: 57.953 CB :: 64.043 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.588 HA :: 5.001 HB2 :: 3.800 HB3 :: 3.800 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 117.079 Ave N Shift Values>> N :: 116.28(3.52) 1.M36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 A 0.3 C 0.3 C Shift Assignments>> C :: 173.461 CA :: 54.055 CB :: 36.009 CG :: 31.429 CE :: 16.817 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 :: 8.044 HA :: 4.765 HB2 :: 1.964 HB3 :: 1.862 HG2 :: 2.415 HG3 :: 2.297 HE1 :: 2.084 HE2 :: 2.084 HE3 :: 2.084 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 117.966 Ave N Shift Values>> N :: 120.09(3.57) 1.N37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.33 L 0.21 N 0.13 F 0.09 K 0.08 Y 0.06 C 0.05 C Shift Assignments>> C :: 175.770 CA :: 54.017 CB :: 40.984 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 :: 8.753 HA :: 4.695 HB2 :: 2.676 HB3 :: 2.676 HD21 :: 6.991 HD22 :: 7.679 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 :: 122.101 ND2 :: 114.401 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 A 0.4 C Shift Assignments>> CA :: 54.093 CB :: 38.708 CG :: 32.300 CE :: 21.659 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 :: 8.133 HA :: 4.623 HB2 :: 2.431 HB3 :: 1.694 HG2 :: 2.686 HG3 :: 2.686 HE1 :: 2.337 HE2 :: 2.337 HE3 :: 2.337 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 122.627 Ave N Shift Values>> N :: 120.09(3.57) 1.P39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.66 C 0.32 C Shift Assignments>> C :: 175.831 CA :: 62.654 CB :: 32.456 CG :: 27.402 CD :: 51.196 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 :: 4.280 HB2 :: 1.789 HB3 :: 2.320 HG2 :: 1.970 HG3 :: 1.970 HD2 :: 3.622 HD3 :: 3.501 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.E40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.39 I 0.08 M 0.04 K 0.04 Q 0.01 C Shift Assignments>> C :: 177.757 CA :: 57.800 CB :: 30.008 CG :: 36.878 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 :: 8.322 HA :: 3.696 HB2 :: 2.030 HB3 :: 1.953 HG2 :: 2.482 HG3 :: 2.211 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 :: 120.437 Ave N Shift Values>> N :: 120.67(3.48) 1.G41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.66 L 0.18 R 0.06 C 0.03 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.935 CA :: 44.805 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.188 HA2 :: 4.432 HA3 :: 3.451 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 112.092 Ave N Shift Values>> N :: 109.67(3.87) 1.K42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.47 C 0.35 R 0.17 C Shift Assignments>> C :: 175.755 CA :: 55.698 CB :: 32.851 CG :: 25.032 CD :: 28.424 CE :: 41.990 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 :: 6.967 HA :: 4.248 HB2 :: 1.845 HB3 :: 1.794 HG2 :: 1.459 HG3 :: 1.459 HD2 :: 1.683 HD3 :: 1.683 HE2 :: 2.975 HE3 :: 2.975 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.325 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.77 C 0.22 C Shift Assignments>> C :: 175.770 CA :: 63.610 CB :: 31.982 CG1 :: 21.716 CG2 :: 21.640 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 :: 8.572 HA :: 3.977 HB :: 1.955 HG11 :: 0.776 HG12 :: 0.776 HG13 :: 0.776 HG21 :: 0.970 HG22 :: 0.970 HG23 :: 0.970 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 124.724 Ave N Shift Values>> N :: 121.14(4.54) 1.M44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.63 C 0.28 M 0.08 C Shift Assignments>> C :: 173.522 CA :: 53.558 CB :: 34.351 CG :: 33.798 CE :: 20.207 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 :: 8.963 HA :: 4.545 HB2 :: 2.542 HB3 :: 2.038 HG2 :: 2.038 HG3 :: 1.919 HE1 :: 2.121 HE2 :: 2.121 HE3 :: 2.121 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 :: 127.278 Ave N Shift Values>> N :: 120.09(3.57) 1.E45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 M 0.29 E 0.28 Q 0.01 C Shift Assignments>> C :: 176.320 CA :: 54.743 CB :: 31.982 CG :: 36.562 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 :: 8.668 HA :: 5.109 HB2 :: 1.863 HB3 :: 1.734 HG2 :: 2.262 HG3 :: 1.928 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 :: 122.374 Ave N Shift Values>> N :: 120.67(3.48) 1.T46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.89 C 0.1 C Shift Assignments>> C :: 176.657 CA :: 61.317 CB :: 70.203 CG2 :: 21.321 Ave C Shift Values>> C :: 174.54(1.76) CA :: 62.22(2.59) CB :: 69.73(1.63) CG2 :: 21.55(1.11) H Shift Assignments>> H :: 9.083 HA :: 4.757 HB :: 4.848 HG1 :: 5.486 HG21 :: 0.967 HG22 :: 0.967 HG23 :: 0.967 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 :: 116.696 Ave N Shift Values>> N :: 115.42(4.75) 1.R47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.43 K 0.05 G 0.04 C Shift Assignments>> C :: 176.519 CA :: 59.291 CB :: 29.692 CG :: 27.560 CD :: 42.959 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 :: 8.580 HA :: 4.016 HB2 :: 1.864 HB3 :: 1.791 HG2 :: 1.564 HG3 :: 1.509 HD2 :: 3.195 HD3 :: 3.195 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.546 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.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.25 L 0.15 F 0.08 Y 0.06 C 0.06 K 0.02 C Shift Assignments>> C :: 176.519 CA :: 53.443 CB :: 40.432 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 :: 7.884 HA :: 4.709 HB2 :: 2.911 HB3 :: 2.630 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 :: 114.579 Ave N Shift Values>> N :: 120.65(3.86) 1.G49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.1 C 0.02 R 0.01 F 0.01 HN Overlap>> 1.G15 1.G15 C Shift Assignments>> C :: 174.547 CA :: 45.264 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.838 HA2 :: 4.229 HA3 :: 3.761 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.958 Ave N Shift Values>> N :: 109.67(3.87) 1.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 173.339 CA :: 63.381 CB :: 68.781 CG2 :: 21.242 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 :: 7.783 HA :: 4.100 HB :: 4.151 HG21 :: 1.030 HG22 :: 1.030 HG23 :: 1.030 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.527 Ave N Shift Values>> N :: 115.42(4.75) 1.K51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.51 C 0.33 R 0.14 HN Overlap>> 1.V7 1.V7 C Shift Assignments>> C :: 176.137 CA :: 55.087 CB :: 33.324 CG :: 25.506 CD :: 28.908 CE :: 41.990 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 :: 8.569 HA :: 5.071 HB2 :: 1.711 HB3 :: 1.450 HG2 :: 1.445 HG3 :: 1.225 HD2 :: 1.542 HD3 :: 1.542 HE2 :: 2.904 HE3 :: 2.904 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 :: 125.284 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 I 0.48 C Shift Assignments>> C :: 174.730 CA :: 59.559 CB :: 41.853 CG1 :: 26.454 CG2 :: 17.294 CD1 :: 12.434 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 :: 8.887 HA :: 4.172 HB :: 1.190 HG12 :: 0.931 HG13 :: 0.568 HG21 :: 0.542 HG22 :: 0.542 HG23 :: 0.542 HD11 :: -0.067 HD12 :: -0.067 HD13 :: -0.067 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 :: 123.781 Ave N Shift Values>> N :: 121.46(4.28) 1.I53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.6 C 0.39 C Shift Assignments>> C :: 176.412 CA :: 60.476 CB :: 37.431 CG1 :: 28.191 CG2 :: 17.689 CD1 :: 12.434 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 :: 8.567 HA :: 4.081 HB :: 1.683 HG12 :: 1.489 HG13 :: 1.100 HG21 :: 0.763 HG22 :: 0.763 HG23 :: 0.763 HD11 :: 0.776 HD12 :: 0.776 HD13 :: 0.776 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 :: 128.421 Ave N Shift Values>> N :: 121.46(4.28) 1.M54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.89 A 0.09 C Shift Assignments>> C :: 174.547 CA :: 56.424 CB :: 31.587 CG :: 34.746 CE :: 21.659 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 :: 8.886 HA :: 4.282 HB2 :: 2.616 HB3 :: 1.807 HG2 :: 3.050 HG3 :: 2.722 HE1 :: 2.402 HE2 :: 2.402 HE3 :: 2.402 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 :: 126.582 Ave N Shift Values>> N :: 120.09(3.57) 1.K55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> K 0.53 C 0.37 R 0.08 C Shift Assignments>> C :: 175.051 CA :: 55.431 CB :: 34.193 CG :: 24.875 CD :: 28.908 CE :: 41.990 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 :: 8.559 HA :: 4.704 HB2 :: 1.987 HB3 :: 1.758 HG2 :: 1.452 HG3 :: 1.352 HD2 :: 1.680 HD3 :: 1.680 HE2 :: 2.967 HE3 :: 2.967 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 :: 106.838(S) Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.G56 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.49 L 0.24 R 0.13 C 0.04 F 0.03 D 0.02 Y 0.01 C Shift Assignments>> C :: 181.029(S) CA :: 44.461 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.317 HA2 :: 4.097 HA3 :: 3.761 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 113.486 Ave N Shift Values>> N :: 109.67(3.87) 1.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.4 C 0.18 E 0.1 Y 0.09 F 0.07 M 0.06 D 0.04 L 0.01 C Shift Assignments>> C :: 177.023 CA :: 53.978 CB :: 37.273 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 :: 8.732 HA :: 4.730 HB2 :: 3.484 HB3 :: 2.500 HD21 :: 7.229 HD22 :: 7.343 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 :: 112.557 ND2 :: 110.256 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 E 0.34 K 0.07 I 0.05 Q 0.04 L 0.01 C Shift Assignments>> C :: 176.244 CA :: 54.743 CB :: 27.797 CG :: 36.661 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 :: 9.124 HA :: 4.374 HB2 :: 1.810 HB3 :: 1.621 HG2 :: 2.397 HG3 :: 1.872 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 :: 123.440 Ave N Shift Values>> N :: 120.67(3.48) 1.I59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.89 C 0.1 C Shift Assignments>> C :: 177.360 CA :: 64.833 CB :: 37.826 CG1 :: 27.165 CG2 :: 17.057 CD1 :: 12.434 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 :: 7.703 HA :: 3.627 HB :: 1.605 HG12 :: 1.320 HG13 :: 0.918 HG21 :: 0.711 HG22 :: 0.711 HG23 :: 0.711 HD11 :: 0.698 HD12 :: 0.698 HD13 :: 0.698 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 :: 120.912 Ave N Shift Values>> N :: 121.46(4.28) 1.F60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.35 Y 0.21 C 0.21 F 0.16 E 0.03 C Shift Assignments>> C :: 178.889 CA :: 60.514 CB :: 38.063 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 7.934 HA :: 4.483 HB2 :: 3.187 HB3 :: 3.109 HD1 :: 7.287 HD2 :: 7.287 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 :: 119.669 Ave N Shift Values>> N :: 120.45(4.18) 1.R61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 R 0.14 K 0.13 E 0.11 H 0.11 M 0.1 V 0.08 Q 0.05 C Shift Assignments>> C :: 180.051 CA :: 58.832 CB :: 31.597 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 :: 8.133 HA :: 4.037 HB2 :: 1.488 HB3 :: 1.413 HD2 :: 3.204 HD3 :: 3.204 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 119.587 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.L62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 K 0.18 L 0.16 Y 0.16 D 0.11 C 0.08 I 0.02 R 0.02 N 0.01 C Shift Assignments>> CA :: 57.227 CB :: 41.236 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 :: 8.517 HB2 :: 2.023 HB3 :: 1.378 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 :: 121.008 Ave N Shift Values>> N :: 121.86(3.9) 1.D63 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E64 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.A65 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L66 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R67 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.K68 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G69 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H70 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Consistent H Shifts: Indeterminable N Shifts: Indeterminable C Shift Assignments>> C :: 177.253 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) 1.S71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.13 Y 0.12 F 0.12 S 0.11 E 0.08 K 0.07 R 0.06 H 0.06 Q 0.05 M 0.04 L 0.02 I 0.02 V 0.01 T 0.01 D 0.01 HN Overlap>> 1.S4 1.S4 C Shift Assignments>> C :: 173.461 CA :: 58.259 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.652 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 :: 121.301 Ave N Shift Values>> N :: 116.28(3.52) 1.E72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.4 C 0.31 M 0.1 K 0.08 Q 0.07 I 0.01 C Shift Assignments>> C :: 176.916 CA :: 54.781 CB :: 30.008 CG :: 36.167 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 :: 8.705 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 :: 122.601 Ave N Shift Values>> N :: 120.67(3.48) 1.G73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.1 C 0.02 R 0.01 F 0.01 C Shift Assignments>> C :: 173.736 CA :: 45.264 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.441 HA2 :: 3.942 HA3 :: 3.942 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.370 Ave N Shift Values>> N :: 109.67(3.87) 1.G74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.03 HN Overlap>> 1.D14 1.D14 C Shift Assignments>> CA :: 46.028 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.926 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.234 Ave N Shift Values>> N :: 109.67(3.87) 2.CU11 Overall Status: Residue type CU1 not supported. 3.CU1 Overall Status: Residue type CU not supported. 4.HOH1 Overall Status: Residue type HOH not supported. ########################################################################### Overall Results: #Consistent: 67 #Clerical: 0 #Suspicious: 7 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 65 #Suspicious: 1 #Mistyped: 0 #Indeterminable: 8 Shift Relative Order (SRO) Results: #Consistent: 73 #Suspicious: 1 C Shift Results: #Consistent: 248 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 H Shift Results: #Consistent: 398 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 67 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.V18 C = 183.445(S), Expected = 175.62, Std = 1.9000, ChiSquare = 3.8148e-05 1.M26 HA = 5.995(S), Expected = 4.41, Std = 0.4800, ChiSquare = 9.5970e-04 1.G27 C = 183.552(S), Expected = 173.87, Std = 1.8800, ChiSquare = 2.6049e-07 1.E29 Typing: Suspicious 1.E29 CG = 27.165(S), Expected = 36.11, Std = 1.1900, ChiSquare = 5.6130e-14 1.E29 SRO Rule Break>> CG > CB : 0.99165623696287 1.K31 HG3 = 0.274(S), Expected = 1.35, Std = 0.2800, ChiSquare = 1.2161e-04 1.K55 N = 106.838(S), Expected = 121.05, Std = 3.7700, ChiSquare = 1.6340e-04 1.G56 C = 181.029(S), Expected = 173.87, Std = 1.8800, ChiSquare = 1.4011e-04