Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Duplicate PRTL>> M 0.28 Q 0.27 K 0.2 E 0.08 H 0.04 R 0.04 W 0.02 V 0.01 C Shift Assignments>> CA :: 55.755 CB :: 34.360 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 :: 8.777(D) HA :: 4.596(D) HB2 :: 1.999(D) HB3 :: 1.999(D) HG2 :: 2.523(D) HG3 :: 2.523(D) 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 :: 123.212(D) Ave N Shift Values>> N :: 120.09(3.57) 1.Q2 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Consistent PRTL>> Q 0.39 K 0.29 M 0.18 E 0.09 R 0.01 C Shift Assignments>> CA :: 57.549 CB :: 30.162(D) CG :: 33.640 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 9.634 HA :: 4.130 HB2 :: 1.471(D) HB3 :: 1.515(D) HG2 :: 1.970 HG3 :: 1.970 HE21 :: 6.887 HE22 :: 7.452 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 :: 123.771 NE2 :: 112.352 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 R 0.18 M 0.16 W 0.12 E 0.11 Q 0.11 K 0.1 C Shift Assignments>> CA :: 55.003 CB :: 31.088 Ave C Shift Values>> C :: 175.25(1.97) CA :: 56.52(2.31) CB :: 30.24(2.07) CG :: 131.52(3.27) CD2 :: 120.49(3.42) CE1 :: 137.71(2.12) H Shift Assignments>> H :: 9.946 HA :: 5.184 HB2 :: 3.096 HB3 :: 3.391 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 :: 119.013 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.A4 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> M 0.58 A 0.24 I 0.11 V 0.03 C Shift Assignments>> CA :: 56.560 CB :: 18.792 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.524(D) HA :: 3.891 HB1 :: 1.566 HB2 :: 1.566 HB3 :: 1.566 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.550 Ave N Shift Values>> N :: 123.23(3.54) 1.S5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 62.089 CB :: 62.421 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.772 HA :: 4.295 HB2 :: 4.015 HB3 :: 4.015 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 :: 112.310 Ave N Shift Values>> N :: 116.28(3.52) 1.V6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.L39 1.L39 C Shift Assignments>> CA :: 65.708 CB :: 32.740 CG1 :: 22.301 CG2 :: 21.636 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 :: 7.657 HA :: 4.111 HB :: 2.585 HG11 :: 1.388 HG12 :: 1.388 HG13 :: 1.388 HG21 :: 1.388 HG22 :: 1.388 HG23 :: 1.388 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 :: 122.625 Ave N Shift Values>> N :: 121.14(4.54) 1.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 65.293 CB :: 38.631 CG1 :: 29.329 CG2 :: 19.675 CD1 :: 15.117 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 :: 8.526 HA :: 4.226 HB :: 1.951 HG12 :: 1.379 HG13 :: 2.381 HG21 :: 1.168 HG22 :: 1.168 HG23 :: 1.168 HD11 :: 1.040 HD12 :: 1.040 HD13 :: 1.040 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 :: 121.536 Ave N Shift Values>> N :: 121.46(4.28) 1.A8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.29 I 0.09 V 0.02 C Shift Assignments>> CA :: 56.242 CB :: 18.731 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.946 HA :: 3.896 HB1 :: 1.570 HB2 :: 1.570 HB3 :: 1.570 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.229 Ave N Shift Values>> N :: 123.23(3.54) 1.Q9 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Duplicate N Shifts: Consistent PRTL>> Q 0.37 K 0.32 R 0.18 E 0.05 I 0.04 M 0.02 C Shift Assignments>> CA :: 58.959 CB :: 27.813 CG :: 33.610 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.731 HA :: 3.873 HB2 :: 2.260 HB3 :: 2.260 HG2 :: 2.415 HG3 :: 2.474 HE21 :: 7.814(D) HE22 :: 6.905 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 :: 114.998 NE2 :: 112.882 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.F10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 F 0.32 E 0.01 C Shift Assignments>> CA :: 60.853 CB :: 38.823 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 :: 7.299 HA :: 4.078 HB2 :: 2.402 HB3 :: 2.402 HD1 :: 6.348 HD2 :: 6.348 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 120.075 Ave N Shift Values>> N :: 120.45(4.18) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.444 CB :: 31.688 CG1 :: 22.806 CG2 :: 22.806 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 :: 8.363 HA :: 3.307 HB :: 2.210 HG11 :: 1.026 HG12 :: 1.026 HG13 :: 1.026 HG21 :: 1.026 HG22 :: 1.026 HG23 :: 1.026 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 :: 117.458 Ave N Shift Values>> N :: 121.14(4.54) 1.V12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 65.919 CB :: 31.267 CG1 :: 21.834 CG2 :: 21.834 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 :: 8.289 HA :: 3.747 HB :: 2.257 HG11 :: 0.969 HG12 :: 0.969 HG13 :: 0.969 HG21 :: 0.969 HG22 :: 0.969 HG23 :: 0.969 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 :: 117.722 Ave N Shift Values>> N :: 121.14(4.54) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.55 I 0.33 K 0.06 M 0.02 Q 0.01 C Shift Assignments>> CA :: 59.193 CB :: 29.494 CG :: 36.884 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 :: 7.758 HA :: 3.742 HB2 :: 1.787 HB3 :: 2.025 HG2 :: 2.211 HG3 :: 2.431 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 :: 117.827 Ave N Shift Values>> N :: 120.67(3.48) 1.E14 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> E 0.33 Q 0.3 K 0.25 M 0.07 I 0.02 R 0.01 C Shift Assignments>> CA :: 56.607 CB :: 29.499 CG :: 35.040 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 :: 7.604 HA :: 3.772 HB2 :: 0.380(S) HB3 :: 0.380(S) HG2 :: 0.941(S) HG3 :: 1.293(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 :: 113.425 Ave N Shift Values>> N :: 120.67(3.48) 1.F15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.32 F 0.23 L 0.19 R 0.13 D 0.07 I 0.03 C Shift Assignments>> CA :: 57.993 CB :: 41.992 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 :: 7.916 HA :: 4.941 HB2 :: 2.746 HB3 :: 3.272 HD1 :: 7.189 HD2 :: 7.189 HE1 :: 7.361 HE2 :: 7.361 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 :: 114.097 Ave N Shift Values>> N :: 120.45(4.18) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.71 L 0.28 C Shift Assignments>> CA :: 52.317 CB :: 44.735 CD1 :: 25.666 CD2 :: 25.666 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 :: 8.046 HA :: 4.967 HB2 :: 1.407 HB3 :: 1.661 HG :: 0.900 HD11 :: 0.803 HD12 :: 0.803 HD13 :: 0.803 HD21 :: 0.803 HD22 :: 0.803 HD23 :: 0.803 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 :: 121.405 Ave N Shift Values>> N :: 121.86(3.9) 1.P17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 64.665 CG :: 27.439 CD :: 49.816 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 :: 4.374 HB3 :: 2.184 HG2 :: 1.836 HG3 :: 1.836 HD2 :: 3.234 HD3 :: 3.550 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.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 F 0.28 L 0.13 I 0.12 N 0.09 K 0.04 C Shift Assignments>> CB :: 40.590 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 :: 8.415 HA :: 4.584 HB2 :: 2.663 HB3 :: 2.782 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 :: 116.413 Ave N Shift Values>> N :: 120.65(3.86) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.55 P 0.11 K 0.08 W 0.05 Q 0.05 M 0.04 R 0.03 H 0.02 I 0.02 E 0.01 C Shift Assignments>> CA :: 61.347 CB :: 33.387 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 :: 7.771 HA :: 4.113 HB :: 2.055 HG11 :: 0.873 HG12 :: 0.873 HG13 :: 0.873 HG21 :: 0.873 HG22 :: 0.873 HG23 :: 0.873 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 :: 122.077 Ave N Shift Values>> N :: 121.14(4.54) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.11 C Shift Assignments>> CA :: 50.228 CB :: 17.423 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.765 HA :: 4.588 HB1 :: 1.399 HB2 :: 1.399 HB3 :: 1.399 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.197 Ave N Shift Values>> N :: 123.23(3.54) 1.P21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 66.141 CB :: 31.338 CG :: 27.330 CD :: 50.041 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 :: 4.074 HB2 :: 2.038 HB3 :: 2.038 HG2 :: 1.730 HG3 :: 2.239 HD2 :: 3.888 HD3 :: 3.888 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.A22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.73 M 0.25 C Shift Assignments>> CA :: 53.783 CB :: 18.752 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.074 HA :: 4.117 HB1 :: 1.364 HB2 :: 1.364 HB3 :: 1.364 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 115.949 Ave N Shift Values>> N :: 123.23(3.54) 1.D23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.36 L 0.26 K 0.12 F 0.11 N 0.11 R 0.01 C Shift Assignments>> CA :: 54.444 CB :: 41.140 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 :: 8.023 HA :: 4.652 HB2 :: 2.848 HB3 :: 2.848 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 :: 115.451 Ave N Shift Values>> N :: 120.65(3.86) 1.V24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.43 P 0.39 W 0.06 R 0.02 I 0.02 K 0.02 E 0.01 H 0.01 M 0.01 C Shift Assignments>> CA :: 62.311 CB :: 31.864 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 :: 7.072 HA :: 3.828 HB :: 1.969 HG11 :: 0.849 HG12 :: 0.849 HG13 :: 0.849 HG21 :: 0.849 HG22 :: 0.849 HG23 :: 0.849 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 :: 121.382 Ave N Shift Values>> N :: 121.14(4.54) 1.D25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.18 N 0.12 L 0.11 A 0.1 M 0.09 H 0.07 Q 0.06 R 0.06 K 0.05 W 0.04 E 0.03 F 0.03 C Shift Assignments>> CA :: 54.470 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 :: 8.499 HA :: 4.572 HB2 :: 2.754 HB3 :: 2.754 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 :: 129.258 Ave N Shift Values>> N :: 120.65(3.86) 1.V26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 64.476 CB :: 31.217 CG1 :: 21.094 CG2 :: 21.094 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 :: 8.566 HA :: 4.108 HB :: 2.197 HG11 :: 0.997 HG12 :: 0.997 HG13 :: 0.997 HG21 :: 1.086 HG22 :: 1.086 HG23 :: 1.086 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 121.736 Ave N Shift Values>> N :: 121.14(4.54) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 D 0.23 R 0.18 K 0.13 F 0.06 N 0.02 G 0.01 C Shift Assignments>> CA :: 54.123 CB :: 42.592 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 :: 8.638 HA :: 5.154 HB2 :: 2.443 HB3 :: 2.913 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 :: 116.233 Ave N Shift Values>> N :: 120.65(3.86) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.71 R 0.16 G 0.12 C Shift Assignments>> CA :: 55.867 CB :: 43.408 CG :: 26.846 CD1 :: 25.808 CD2 :: 25.808 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 :: 7.389 HA :: 4.026 HB2 :: 1.566 HB3 :: 1.886 HG :: 1.294 HD11 :: 0.867 HD12 :: 0.867 HD13 :: 0.867 HD21 :: 0.935 HD22 :: 0.935 HD23 :: 0.935 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 :: 125.046 Ave N Shift Values>> N :: 121.86(3.9) 1.D29 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.731 HA :: 4.831 HB2 :: 2.482 HB3 :: 2.836 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 :: 125.807 Ave N Shift Values>> N :: 120.65(3.86) 1.L30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.83 A 0.13 G 0.02 C Shift Assignments>> CA :: 56.419 CB :: 42.123 CG :: 26.689 CD1 :: 21.939 CD2 :: 21.939 Ave C Shift Values>> C :: 176.99(1.98) CA :: 55.62(2.13) CB :: 42.31(1.88) CG :: 26.78(1.1) CD1 :: 24.72(1.59) CD2 :: 24.05(1.7) H Shift Assignments>> H :: 9.744 HA :: 3.898 HB2 :: 1.238 HB3 :: 1.685 HG :: 2.102 HD11 :: 0.734 HD12 :: 0.734 HD13 :: 0.734 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 :: 130.007 Ave N Shift Values>> N :: 121.86(3.9) 1.V31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.W47 1.W47 C Shift Assignments>> CA :: 64.391 CB :: 32.181 CG1 :: 22.313 CG2 :: 22.313 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 :: 8.166 HA :: 4.226 HB :: 2.189 HG11 :: 0.914 HG12 :: 0.914 HG13 :: 0.914 HG21 :: 0.914 HG22 :: 0.914 HG23 :: 0.914 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 :: 121.093 Ave N Shift Values>> N :: 121.14(4.54) 1.D32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.34 L 0.21 D 0.19 K 0.15 I 0.05 N 0.03 C Shift Assignments>> CA :: 57.119 CB :: 40.760 Ave C Shift Values>> C :: 176.4(1.75) CA :: 54.69(2.03) CB :: 40.88(1.62) CG :: 179.17(1.79) H Shift Assignments>> H :: 9.365 HA :: 4.364 HB2 :: 2.528 HB3 :: 2.528 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 :: 124.657 Ave N Shift Values>> N :: 120.65(3.86) 1.N33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.5 D 0.26 F 0.12 L 0.08 C Shift Assignments>> CA :: 53.812 CB :: 39.106 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 :: 7.423 HA :: 4.740 HB2 :: 2.737 HB3 :: 2.886 HD21 :: 6.902 HD22 :: 8.206 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 :: 111.260 ND2 :: 114.120 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 L 0.05 C Shift Assignments>> CA :: 46.624 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.648 HA2 :: 3.871 HA3 :: 3.950 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.935 Ave N Shift Values>> N :: 109.67(3.87) 1.V35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 65.025 CB :: 31.789 CG1 :: 22.058 CG2 :: 22.058 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 :: 7.838 HA :: 3.780 HB :: 2.191 HG11 :: 0.800 HG12 :: 0.800 HG13 :: 0.800 HG21 :: 0.914 HG22 :: 0.914 HG23 :: 0.914 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.307 Ave N Shift Values>> N :: 121.14(4.54) 1.I36 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 60.576 CB :: 39.225 CG1 :: 26.300 CG2 :: 16.849 CD1 :: 13.070 Ave C Shift Values>> C :: 175.85(1.92) CA :: 61.61(2.68) CB :: 38.63(2.02) CG1 :: 27.71(1.68) CG2 :: 17.53(1.36) CD1 :: 13.43(1.67) H Shift Assignments>> H :: 7.337 HA :: 3.759 HB :: 1.198 HG12 :: -0.275(S) HG13 :: 0.947 HG21 :: 0.434 HG22 :: 0.434 HG23 :: 0.434 HD11 :: 0.416 HD12 :: 0.416 HD13 :: 0.416 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 116.154 Ave N Shift Values>> N :: 121.46(4.28) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.42 N 0.25 L 0.2 K 0.05 F 0.04 R 0.01 C Shift Assignments>> CA :: 51.637 CB :: 41.251 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 :: 7.921 HA :: 4.729 HB2 :: 2.711 HB3 :: 3.297 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 :: 126.730 Ave N Shift Values>> N :: 120.65(3.86) 1.S38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.25 T 0.2 V 0.18 S 0.07 F 0.07 W 0.05 P 0.04 E 0.02 R 0.01 K 0.01 H 0.01 Q 0.01 C Shift Assignments>> CA :: 61.062 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.707 HA :: 4.122 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 :: 113.176 Ave N Shift Values>> N :: 116.28(3.52) 1.L39 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> L 0.98 HN Overlap>> 1.V6 1.V6 C Shift Assignments>> CA :: 57.370 CB :: 41.259 CD1 :: 25.067 CD2 :: 24.898 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 :: 7.675 HA :: 4.273 HB2 :: 1.691 HB3 :: 1.923 HG :: 0.000(S) HD11 :: 0.955 HD12 :: 0.955 HD13 :: 0.955 HD21 :: 0.998 HD22 :: 0.998 HD23 :: 0.998 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.521 Ave N Shift Values>> N :: 121.86(3.9) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.45 P 0.31 A 0.13 N 0.04 L 0.02 D 0.01 C Shift Assignments>> CA :: 48.120 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.776 HA2 :: 4.012 HA3 :: 4.093 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.971 Ave N Shift Values>> N :: 109.67(3.87) 1.L41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 R 0.01 C Shift Assignments>> CA :: 58.265 CB :: 41.579 CG :: 26.863 CD1 :: 24.540 CD2 :: 24.540 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 :: 8.551 HA :: 3.845 HB2 :: 1.569 HB3 :: 1.700 HG :: 1.545 HD11 :: 0.763 HD12 :: 0.763 HD13 :: 0.763 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 122.579 Ave N Shift Values>> N :: 121.86(3.9) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.98 K 0.01 C Shift Assignments>> CA :: 58.101 CB :: 40.947 CD1 :: 25.289 CD2 :: 25.289 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 :: 7.213 HA :: 4.009 HB2 :: 1.585 HB3 :: 2.060 HG :: 1.988 HD11 :: 0.911 HD12 :: 0.911 HD13 :: 0.911 HD21 :: 0.995 HD22 :: 0.995 HD23 :: 0.995 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 :: 116.126 Ave N Shift Values>> N :: 121.86(3.9) 1.K43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.8 R 0.18 HN Overlap>> 1.T81 1.T81 C Shift Assignments>> CA :: 59.570 CB :: 32.537 CG :: 25.470 CD :: 29.555 CE :: 41.889 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 :: 4.282 HB2 :: 2.132 HB3 :: 2.420 HG2 :: 1.568 HG3 :: 1.764 HD2 :: 1.698 HD3 :: 1.698 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 :: 119.793 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.F75 1.F75 C Shift Assignments>> CA :: 66.818 CB :: 31.559 CG2 :: 22.746 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 :: 8.278 HA :: 3.937 HB :: 2.424 HG11 :: 0.927 HG12 :: 0.927 HG13 :: 0.927 HG21 :: 1.312 HG22 :: 1.312 HG23 :: 1.312 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 :: 121.147 Ave N Shift Values>> N :: 121.14(4.54) 1.I45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 66.061 CB :: 38.239 CG2 :: 17.411 CD1 :: 13.609 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 :: 8.127 HA :: 3.405 HB :: 1.718 HG12 :: 0.000 HG13 :: 1.334 HG21 :: 0.845 HG22 :: 0.845 HG23 :: 0.845 HD11 :: 0.585 HD12 :: 0.585 HD13 :: 0.585 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.222 Ave N Shift Values>> N :: 121.46(4.28) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.48 A 0.47 I 0.02 C Shift Assignments>> CA :: 54.960 CB :: 18.340 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.811 HA :: 4.232 HB1 :: 1.555 HB2 :: 1.555 HB3 :: 1.555 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 121.011 Ave N Shift Values>> N :: 123.23(3.54) 1.W47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.51 P 0.2 W 0.09 K 0.03 R 0.03 E 0.03 H 0.02 Q 0.02 V 0.02 HN Overlap>> 1.V31 1.V31 C Shift Assignments>> CA :: 61.834 CB :: 28.220 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 :: 8.094 HA :: 4.235 HB2 :: 2.976 HB3 :: 3.018 HE1 :: 9.948 HE3 :: 7.250 HZ3 :: 6.878 HH2 :: 6.941 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 :: 121.158 NE1 :: 128.467 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.5 R 0.44 G 0.03 K 0.01 C Shift Assignments>> CA :: 58.192 CB :: 42.254 CG :: 26.356 CD1 :: 24.453 CD2 :: 27.513 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 :: 8.704 HA :: 3.573 HB2 :: 1.306 HB3 :: 2.198 HG :: 2.240 HD11 :: 0.859 HD12 :: 0.859 HD13 :: 0.859 HD21 :: 0.893 HD22 :: 0.893 HD23 :: 0.893 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 :: 118.890 Ave N Shift Values>> N :: 121.86(3.9) 1.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.21 E 0.15 I 0.12 K 0.11 R 0.11 H 0.11 Q 0.09 V 0.04 M 0.02 C Shift Assignments>> CA :: 59.708 CB :: 29.616 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 :: 7.808 HA :: 4.046 HB2 :: 2.162 HB3 :: 2.266 HG2 :: 2.211 HG3 :: 2.234 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 :: 118.917 Ave N Shift Values>> N :: 120.67(3.48) 1.D50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.26 L 0.25 R 0.2 F 0.14 D 0.1 I 0.01 C Shift Assignments>> CA :: 57.009 CB :: 42.377 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 :: 7.677 HA :: 4.240 HB2 :: 2.506 HB3 :: 2.663 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 :: 119.614 Ave N Shift Values>> N :: 120.65(3.86) 1.R51 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Anomalous PRTL>> K 0.59 R 0.31 L 0.08 C Shift Assignments>> CA :: 56.288 CB :: 29.284 CG :: 25.586 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 :: 8.876 HA :: 3.725 HB2 :: 0.217(S) HB3 :: 0.622(S) HG2 :: -0.254(S) HG3 :: 0.430(S) HD2 :: 2.679 HD3 :: 2.847 HH11 :: 6.991 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 :: 116.918 NE :: 117.547(A) 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.F52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.33 L 0.22 D 0.19 K 0.14 I 0.05 N 0.03 C Shift Assignments>> CA :: 57.050 CB :: 40.752 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 :: 7.330 HA :: 4.657 HB2 :: 2.633 HB3 :: 3.096 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 :: 112.278 Ave N Shift Values>> N :: 120.45(4.18) 1.G53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 L 0.05 C Shift Assignments>> CA :: 46.646 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.411 HA2 :: 3.943 HA3 :: 3.991 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.717 Ave N Shift Values>> N :: 109.67(3.87) 1.I54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 60.600 CB :: 39.509 CG2 :: 17.499 CD1 :: 15.225 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 :: 6.901 HA :: 3.943 HB :: 1.456 HG12 :: 1.371 HG13 :: 1.371 HG21 :: 0.826 HG22 :: 0.826 HG23 :: 0.826 HD11 :: 0.681 HD12 :: 0.681 HD13 :: 0.681 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 119.148 Ave N Shift Values>> N :: 121.46(4.28) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.34 N 0.23 P 0.13 D 0.1 L 0.04 M 0.03 H 0.02 R 0.02 Q 0.01 W 0.01 K 0.01 C Shift Assignments>> CA :: 51.648 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.538 HA :: 4.402 HB1 :: 1.396 HB2 :: 1.396 HB3 :: 1.396 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 129.774 Ave N Shift Values>> N :: 123.23(3.54) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.79 M 0.18 C Shift Assignments>> CA :: 53.612 CB :: 19.122 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.620 HA :: 4.273 HB1 :: 1.380 HB2 :: 1.380 HB3 :: 1.380 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.034 Ave N Shift Values>> N :: 123.23(3.54) 1.D57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.13 D 0.13 M 0.11 H 0.09 Q 0.08 R 0.08 K 0.06 N 0.06 W 0.05 A 0.05 E 0.05 F 0.04 S 0.01 C Shift Assignments>> CA :: 55.170 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 :: 8.321 HA :: 4.476 HB2 :: 2.636 HB3 :: 2.636 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 :: 115.649 Ave N Shift Values>> N :: 120.65(3.86) 1.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.17 L 0.12 M 0.1 N 0.09 H 0.08 Q 0.07 A 0.07 R 0.07 K 0.05 W 0.04 E 0.04 F 0.03 S 0.01 HN Overlap>> 1.S62 1.S62 C Shift Assignments>> CA :: 54.802 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 :: 7.971 HA :: 4.668 HB2 :: 2.777 HB3 :: 2.777 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 :: 118.298 Ave N Shift Values>> N :: 120.65(3.86) 1.V59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 P 0.21 K 0.04 W 0.03 Q 0.02 I 0.02 M 0.01 R 0.01 H 0.01 C Shift Assignments>> CA :: 62.070 CB :: 33.330 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 :: 7.700 HA :: 4.209 HB :: 2.173 HG11 :: 0.950 HG12 :: 0.950 HG13 :: 0.950 HG21 :: 0.950 HG22 :: 0.950 HG23 :: 0.950 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 :: 118.443 Ave N Shift Values>> N :: 121.14(4.54) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.63 K 0.12 M 0.1 Q 0.08 I 0.05 C Shift Assignments>> CA :: 56.318 CB :: 29.877 CG :: 36.345 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 :: 8.416 HA :: 4.283 HB2 :: 2.075 HG2 :: 2.213 HG3 :: 2.328 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 :: 122.777 Ave N Shift Values>> N :: 120.67(3.48) 1.L61 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.99 C Shift Assignments>> CA :: 55.162 CB :: 41.845 CG :: 0.000(A) 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 :: 8.249 HA :: 4.357 HB2 :: 1.561 HB3 :: 1.718 HD11 :: 0.871 HD12 :: 0.871 HD13 :: 0.871 HD21 :: 0.926 HD22 :: 0.926 HD23 :: 0.926 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 :: 124.910 Ave N Shift Values>> N :: 121.86(3.9) 1.S62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.29 P 0.21 V 0.19 T 0.16 I 0.12 HN Overlap>> 1.D58 1.D58 C Shift Assignments>> CB :: 63.963 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.025 HA :: 4.816 HB2 :: 3.670 HB3 :: 3.833 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 :: 118.228 Ave N Shift Values>> N :: 116.28(3.52) 1.P63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 64.894 CD :: 50.941 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 :: 4.254 HB3 :: 2.269 HG2 :: 1.988 HG3 :: 1.988 HD2 :: 3.838 HD3 :: 3.838 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.E64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.42 K 0.21 Q 0.17 I 0.16 R 0.01 M 0.01 C Shift Assignments>> CA :: 58.746 CB :: 28.707 CG :: 35.543 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 :: 8.310 HA :: 3.867 HB3 :: 1.829 HG2 :: 1.935 HG3 :: 2.057 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 :: 116.457 Ave N Shift Values>> N :: 120.67(3.48) 1.H65 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> W 0.16 E 0.16 Q 0.15 H 0.15 K 0.13 R 0.13 M 0.04 I 0.02 C Shift Assignments>> CA :: 57.365 CB :: 29.607 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 :: 7.324 HA :: 4.297 HB2 :: 1.716(S) HB3 :: 2.164 HD2 :: 7.034 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 :: 114.998 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.F66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.3 N 0.27 D 0.23 L 0.1 I 0.04 E 0.02 M 0.01 C Shift Assignments>> CA :: 55.666 CB :: 38.984 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 :: 7.245 HA :: 4.782 HB2 :: 2.569 HB3 :: 3.289 HD1 :: 7.004 HD2 :: 7.004 HE1 :: 6.596 HE2 :: 6.596 HZ :: 6.792 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 :: 115.965 Ave N Shift Values>> N :: 120.45(4.18) 1.R67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.6 K 0.32 G 0.07 C Shift Assignments>> CA :: 58.291 CB :: 31.637 CG :: 28.273 CD :: 43.192 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 :: 6.632 HA :: 4.084 HB2 :: 1.782 HB3 :: 2.000 HG2 :: 1.541 HG3 :: 1.760 HD2 :: 3.226 HD3 :: 3.226 HE :: 8.151 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 :: 112.179 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.S68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.58 S 0.41 C Shift Assignments>> CA :: 55.664 CB :: 67.608 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.139 HA :: 4.985 HB2 :: 3.785 HB3 :: 4.384 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 :: 109.181 Ave N Shift Values>> N :: 116.28(3.52) 1.I69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 66.738 CB :: 36.988 CG1 :: 29.676 CG2 :: 17.272 CD1 :: 13.642 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 :: 9.770 HA :: 3.682 HB :: 2.013 HG12 :: 1.100 HG13 :: 2.016 HG21 :: 1.067 HG22 :: 1.067 HG23 :: 1.067 HD11 :: 0.912 HD12 :: 0.912 HD13 :: 0.912 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 :: 122.526 Ave N Shift Values>> N :: 121.46(4.28) 1.R70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.8 K 0.12 G 0.06 C Shift Assignments>> CA :: 60.329 CB :: 30.300 CG :: 27.221 CD :: 42.716 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 :: 8.860 HA :: 3.968 HB3 :: 1.775 HG2 :: 1.183 HG3 :: 1.472 HD2 :: 3.004 HD3 :: 3.422 HE :: 9.454 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 118.671 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.S71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.23 P 0.21 T 0.2 I 0.16 S 0.15 F 0.01 W 0.01 C Shift Assignments>> CB :: 62.962 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.534 HA :: 4.346 HB2 :: 3.941 HB3 :: 4.113 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 :: 117.722 Ave N Shift Values>> N :: 116.28(3.52) 1.I72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 66.745 CB :: 37.361 CG1 :: 31.487 CG2 :: 18.753 CD1 :: 12.209 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 :: 8.789 HA :: 3.925 HB :: 2.079 HG12 :: 1.074 HG13 :: 2.393 HG21 :: 1.116 HG22 :: 1.116 HG23 :: 1.116 HD11 :: 0.781 HD12 :: 0.781 HD13 :: 0.781 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 :: 127.380 Ave N Shift Values>> N :: 121.46(4.28) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 G 0.17 L 0.16 F 0.15 K 0.04 I 0.02 D 0.01 C Shift Assignments>> CA :: 59.100 CB :: 43.680 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 :: 8.699 HA :: 4.012 HB2 :: 2.475 HB3 :: 2.837 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 :: 121.443 Ave N Shift Values>> N :: 120.65(3.86) 1.A74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.36 I 0.04 C Shift Assignments>> CA :: 55.235 CB :: 17.949 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.042 HA :: 4.039 HB1 :: 1.602 HB2 :: 1.602 HB3 :: 1.602 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.799 Ave N Shift Values>> N :: 123.23(3.54) 1.F75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 F 0.31 E 0.01 HN Overlap>> 1.V44 1.V44 C Shift Assignments>> CA :: 60.951 CB :: 38.871 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 :: 8.369 HA :: 4.045 HB2 :: 3.057 HB3 :: 3.379 HD1 :: 6.674 HD2 :: 6.674 HE1 :: 6.843 HE2 :: 6.843 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 :: 121.125 Ave N Shift Values>> N :: 120.45(4.18) 1.V76 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.829 CB :: 31.227 CG1 :: 20.665 CG2 :: 23.446 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 :: 8.555 HA :: 2.950 HB :: 1.829 HG11 :: -0.402(S) HG12 :: -0.402(S) HG13 :: -0.402(S) HG21 :: 0.588 HG22 :: 0.588 HG23 :: 0.588 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.715 Ave N Shift Values>> N :: 121.14(4.54) 1.V77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> CA :: 66.778 CB :: 31.866 CG2 :: 23.483 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 :: 8.770 HA :: 3.493 HB :: 2.038 HG11 :: 0.893 HG12 :: 0.893 HG13 :: 0.893 HG21 :: 1.101 HG22 :: 1.101 HG23 :: 1.101 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 :: 121.286 Ave N Shift Values>> N :: 121.14(4.54) 1.G78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.93 L 0.05 C Shift Assignments>> CA :: 46.632 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.976 HA2 :: 3.817 HA3 :: 3.817 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 106.349 Ave N Shift Values>> N :: 109.67(3.87) 1.A79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.11 C Shift Assignments>> CA :: 52.796 CB :: 19.266 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.647 HA :: 4.207 HB1 :: 0.972 HB2 :: 0.972 HB3 :: 0.972 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 120.998 Ave N Shift Values>> N :: 123.23(3.54) 1.T80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 61.337 CB :: 70.703 CG2 :: 21.445 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 :: 7.469 HA :: 4.454 HB :: 4.410 HG21 :: 1.139 HG22 :: 1.139 HG23 :: 1.139 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 :: 107.402 Ave N Shift Values>> N :: 115.42(4.75) 1.T81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 HN Overlap>> 1.K43 1.K43 C Shift Assignments>> CA :: 60.448 CB :: 70.062 CG2 :: 21.147 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 :: 7.684 HA :: 4.668 HB :: 4.138 HG21 :: 1.250 HG22 :: 1.250 HG23 :: 1.250 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 :: 119.746 Ave N Shift Values>> N :: 115.42(4.75) 1.P82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 61.610 CB :: 31.004 CD :: 51.167 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 :: 4.699 HB3 :: 2.377 HG3 :: 1.973 HD2 :: 3.800 HD3 :: 3.935 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.P83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> CA :: 62.811 CB :: 32.081 CG :: 27.410 CD :: 50.576 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 :: 4.473 HB2 :: 1.911 HB3 :: 2.293 HG2 :: 2.033 HG3 :: 2.033 HD3 :: 3.828 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.V84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.55 P 0.3 W 0.03 K 0.02 R 0.01 M 0.01 Q 0.01 H 0.01 C Shift Assignments>> CA :: 62.313 CB :: 32.872 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 :: 8.240 HA :: 4.047 HB :: 2.042 HG11 :: 0.945 HG12 :: 0.945 HG13 :: 0.945 HG21 :: 0.945 HG22 :: 0.945 HG23 :: 0.945 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 120.611 Ave N Shift Values>> N :: 121.14(4.54) 1.E85 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.434 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 :: 125.076 Ave N Shift Values>> N :: 120.67(3.48) 1.A86 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> A 0.34 N 0.26 D 0.12 L 0.06 M 0.04 H 0.03 R 0.02 P 0.02 Q 0.02 W 0.01 K 0.01 F 0.01 C Shift Assignments>> CA :: 52.288 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.340 HB1 :: 4.293(A) HB2 :: 4.293(A) HB3 :: 4.293(A) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.280 Ave N Shift Values>> N :: 123.23(3.54) 1.K87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.93 R 0.05 G 0.01 C Shift Assignments>> CB :: 33.204 CG :: 24.685 CE :: 42.144 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 :: 8.334 HB2 :: 1.750 HB3 :: 1.820 HG2 :: 1.404 HG3 :: 1.404 HE2 :: 2.989 HE3 :: 2.989 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 :: 121.709 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.L88 Overall: Anomalous Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Anomalous N Shifts: Consistent H Shift Assignments>> H :: 8.435 HA :: 0.000(A) HB2 :: 0.000(S) HB3 :: 0.000(S) HG :: 0.000(S) HD11 :: 0.000 HD12 :: 0.000 HD13 :: 0.000 HD21 :: 0.000 HD22 :: 0.000 HD23 :: 0.000 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 :: 125.379 Ave N Shift Values>> N :: 121.86(3.9) 1.Q89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.16 W 0.15 H 0.14 E 0.14 K 0.12 M 0.12 Q 0.08 V 0.03 C Shift Assignments>> CA :: 57.787 CB :: 31.321 Ave C Shift Values>> C :: 176.31(1.95) CA :: 56.57(2.14) CB :: 29.19(1.82) CG :: 33.76(1.11) CD :: 179.69(1.29) H Shift Assignments>> H :: 7.887 HA :: 4.133 HB2 :: 1.880 HB3 :: 2.034 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 :: 126.447 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 2.PNS1 Overall Status: Residue type PNS not supported. ########################################################################### Overall Results: #Consistent: 76 #Clerical: 4 #Suspicious: 5 #Anomalous: 3 #Mistyped: 1 #Indeterminable: 0 Typing Results: #Consistent: 85 #Suspicious: 0 #Mistyped: 1 #Indeterminable: 3 Shift Relative Order (SRO) Results: #Consistent: 89 #Suspicious: 0 C Shift Results: #Consistent: 231 #Duplicate: 1 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 565 #Duplicate: 10 #Unknown: 0 #Suspicious: 17 #Anomalous: 4 N Shift Results: #Consistent: 87 #Duplicate: 1 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 Error Summary: 1.M1 H = 8.777(D), Expected = 8.26, Std = 0.6000, ChiSquare = 3.8887e-01 1.M1 HA = 4.596(D), Expected = 4.41, Std = 0.4800, ChiSquare = 6.9839e-01 1.M1 HB2 = 1.999(D), Expected = 2.03, Std = 0.3400, ChiSquare = 9.2735e-01 1.M1 HB3 = 1.999(D), Expected = 1.99, Std = 0.3400, ChiSquare = 9.7888e-01 1.M1 HG2 = 2.523(D), Expected = 2.42, Std = 0.3500, ChiSquare = 7.6854e-01 1.M1 HG3 = 2.523(D), Expected = 2.39, Std = 0.3800, ChiSquare = 7.2634e-01 1.M1 N = 123.212(D), Expected = 120.09, Std = 3.5700, ChiSquare = 3.8184e-01 1.Q2 CB = 30.162(D), Expected = 29.19, Std = 1.8200, ChiSquare = 5.9330e-01 1.Q2 HB2 = 1.471(D), Expected = 2.05, Std = 0.2500, ChiSquare = 2.0558e-02 1.Q2 HB3 = 1.515(D), Expected = 2.02, Std = 0.2800, ChiSquare = 7.1299e-02 1.A4 H = 7.524(D), Expected = 8.20, Std = 0.6000, ChiSquare = 2.5988e-01 1.Q9 HE21 = 7.814(D), Expected = 7.24, Std = 0.4500, ChiSquare = 2.0211e-01 1.E14 HB2 = 0.380(S), Expected = 2.02, Std = 0.2100, ChiSquare = 5.7404e-15 1.E14 HB3 = 0.380(S), Expected = 1.99, Std = 0.2300, ChiSquare = 2.5596e-12 1.E14 HG2 = 0.941(S), Expected = 2.27, Std = 0.2100, ChiSquare = 2.4744e-10 1.E14 HG3 = 1.293(S), Expected = 2.25, Std = 0.2200, ChiSquare = 1.3614e-05 1.I36 HG12 = -0.275(S), Expected = 1.28, Std = 0.4000, ChiSquare = 1.0128e-04 1.L39 HG = 0.000(S), Expected = 1.51, Std = 0.3300, ChiSquare = 4.7450e-06 1.R51 HB2 = 0.217(S), Expected = 1.79, Std = 0.2700, ChiSquare = 5.6797e-09 1.R51 HB3 = 0.622(S), Expected = 1.76, Std = 0.2800, ChiSquare = 4.8180e-05 1.R51 HG2 = -0.254(S), Expected = 1.57, Std = 0.2700, ChiSquare = 1.4229e-11 1.R51 HG3 = 0.430(S), Expected = 1.54, Std = 0.2900, ChiSquare = 1.2941e-04 1.R51 NE = 117.547(A), Expected = 84.63, Std = 1.6800, ChiSquare = 1.7585e-85 1.L61 Typing: Mistyped 1.L61 CG = 0.000(A), Expected = 26.78, Std = 1.1000, ChiSquare = 0.0000e+00 1.H65 HB2 = 1.716(S), Expected = 3.10, Std = 0.3600, ChiSquare = 1.2083e-04 1.V76 HG11 = -0.402(S), Expected = 0.83, Std = 0.2600, ChiSquare = 2.1535e-06 1.V76 HG12 = -0.402(S), Expected = 0.83, Std = 0.2600, ChiSquare = 2.1535e-06 1.V76 HG13 = -0.402(S), Expected = 0.83, Std = 0.2600, ChiSquare = 2.1535e-06 1.A86 HB1 = 4.293(A), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0539e-29 1.A86 HB2 = 4.293(A), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0539e-29 1.A86 HB3 = 4.293(A), Expected = 1.35, Std = 0.2600, ChiSquare = 1.0539e-29 1.L88 HA = 0.000(A), Expected = 4.32, Std = 0.4700, ChiSquare = 3.8744e-20 1.L88 HB2 = 0.000(S), Expected = 1.61, Std = 0.3400, ChiSquare = 2.1874e-06 1.L88 HB3 = 0.000(S), Expected = 1.52, Std = 0.3600, ChiSquare = 2.4191e-05 1.L88 HG = 0.000(S), Expected = 1.51, Std = 0.3300, ChiSquare = 4.7450e-06