Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.17 H 0.17 W 0.14 E 0.14 Q 0.11 M 0.11 K 0.1 V 0.01 C Shift Assignments>> C :: 174.9495 CA :: 56.5060 CB :: 30.8846 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>> HA :: 4.2800 HB2 :: 1.7710 HB3 :: 1.8400 HG2 :: 3.1790 HG3 :: 3.1790 HE1 :: 1.6630 HE2 :: 1.6630 HE3 :: 1.6630 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) 1.G2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.09 R 0.01 C Shift Assignments>> C :: 172.1347 CA :: 45.3282 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.4479 HA2 :: 3.9710 HA3 :: 3.9710 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 109.7610 Ave N Shift Values>> N :: 109.67(3.87) 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 172.7587 CA :: 58.4440 CB :: 64.0340 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.1615 HB2 :: 3.8490 HB3 :: 3.8490 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 114.9477 Ave N Shift Values>> N :: 116.28(3.52) 1.S4 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 V 0.05 I 0.01 C Shift Assignments>> CB :: 68.7240(S) Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.4567 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 :: 117.5021 Ave N Shift Values>> N :: 116.28(3.52) 1.H5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 172.8994 CA :: 58.7123 CB :: 63.9171 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HB2 :: 3.9040 HB3 :: 3.9040 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) 1.G13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.86 L 0.09 R 0.01 C Shift Assignments>> C :: 171.7484 CA :: 45.3137 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.3671 HA2 :: 3.9580 HA3 :: 3.9580 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.0284 Ave N Shift Values>> N :: 109.67(3.87) 1.L14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.88 R 0.05 G 0.02 A 0.02 C Shift Assignments>> C :: 174.9738 CA :: 55.1377 CB :: 42.4725 CG :: 27.0350 CD1 :: 24.8949 CD2 :: 23.5844 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 :: 8.0309 HA :: 4.3630 HB2 :: 1.5340 HB3 :: 1.5340 HD11 :: 0.8540 HD12 :: 0.8540 HD13 :: 0.8540 HD21 :: 0.8540 HD22 :: 0.8540 HD23 :: 0.8540 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 120.9849 Ave N Shift Values>> N :: 121.86(3.9) 1.V15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.24 K 0.18 W 0.12 M 0.1 R 0.1 Q 0.08 H 0.07 E 0.06 P 0.01 C Shift Assignments>> C :: 172.2779 CA :: 59.6799 CB :: 32.6502 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 :: 8.0633 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 :: 121.6330 Ave N Shift Values>> N :: 121.14(4.54) 1.P16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R17 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G18 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S19 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.17 R 0.16 E 0.15 W 0.15 Q 0.15 K 0.09 M 0.07 C Shift Assignments>> C :: 172.9831 CA :: 56.3300 CB :: 30.1542 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>> HA :: 4.6080 HB2 :: 3.0420 HB3 :: 3.1060 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) 1.M21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.68 Q 0.24 K 0.05 E 0.01 C Shift Assignments>> C :: 173.8567 CA :: 56.0600 CB :: 32.5320 CG :: 31.7340 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 :: 8.2161 HA :: 4.3010 HG2 :: 2.2370 HG3 :: 2.2370 HE1 :: 1.8070 HE2 :: 1.8070 HE3 :: 1.8070 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.3043 Ave N Shift Values>> N :: 120.09(3.57) 1.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.34 F 0.34 I 0.1 D 0.08 L 0.07 N 0.02 C Shift Assignments>> C :: 173.4571 CA :: 57.6572 CB :: 39.5873 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 :: 8.3567 HA :: 4.6690 HB2 :: 2.9630 HB3 :: 3.1650 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 :: 119.4863 Ave N Shift Values>> N :: 120.45(4.18) 1.S23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 171.8611 CA :: 58.5499 CB :: 64.0770 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.9490 HB2 :: 3.7950 HB3 :: 3.8810 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 :: 115.6639 Ave N Shift Values>> N :: 116.28(3.52) 1.A24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.88 M 0.09 C Shift Assignments>> C :: 175.2683 CA :: 52.7242 CB :: 19.4079 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.2213 HA :: 4.3040 HB1 :: 1.3740 HB2 :: 1.3740 HB3 :: 1.3740 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.5577 Ave N Shift Values>> N :: 123.23(3.54) 1.V25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 173.6855 CA :: 62.2469 CB :: 32.4679 CG1 :: 21.4846 CG2 :: 20.4881 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 :: 7.7616 HA :: 4.1580 HB :: 2.1610 HG11 :: 0.9370 HG12 :: 0.9370 HG13 :: 0.9370 HG21 :: 0.9370 HG22 :: 0.9370 HG23 :: 0.9370 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 :: 115.9989 Ave N Shift Values>> N :: 121.14(4.54) 1.V26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 173.2130 CA :: 62.2790 CB :: 33.3360 CG1 :: 21.2580 CG2 :: 21.2580 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 :: 8.0039 HA :: 4.2550 HB :: 2.1360 HG11 :: 1.0170 HG12 :: 1.0170 HG13 :: 1.0170 HG21 :: 1.0170 HG22 :: 1.0170 HG23 :: 1.0170 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 :: 123.2309 Ave N Shift Values>> N :: 121.14(4.54) 1.S27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 172.8764 CA :: 56.9616 CB :: 65.6634 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.6531 HA :: 4.3480 HB2 :: 4.0600 HB3 :: 4.0600 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 :: 119.2932 Ave N Shift Values>> N :: 116.28(3.52) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.8731 CA :: 66.8170 CB :: 31.9125 CG1 :: 20.6855 CG2 :: 23.1130 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 :: 8.4630 HA :: 3.7490 HB :: 1.9060 HG11 :: 0.7370 HG12 :: 0.7370 HG13 :: 0.7370 HG21 :: 0.8320 HG22 :: 0.8320 HG23 :: 0.8320 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 :: 120.8210 Ave N Shift Values>> N :: 121.14(4.54) 1.G29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 P 0.06 A 0.05 L 0.04 N 0.01 C Shift Assignments>> C :: 173.8801 CA :: 47.6561 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.7157 HA2 :: 3.5780 HA3 :: 3.9660 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 105.7157 Ave N Shift Values>> N :: 109.67(3.87) 1.D30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.25 L 0.15 D 0.13 K 0.08 I 0.05 N 0.02 HN Overlap>> 1.K41 1.K41 C Shift Assignments>> C :: 177.0799 CA :: 57.3306 CB :: 40.5916 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 :: 7.8974 HA :: 4.3770 HB2 :: 2.6850 HB3 :: 2.9240 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 :: 121.8886 Ave N Shift Values>> N :: 120.65(3.86) 1.W31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.4 W 0.13 R 0.11 K 0.06 P 0.06 Q 0.06 E 0.06 H 0.05 L 0.02 C Shift Assignments>> C :: 174.4871 CA :: 60.4338 CB :: 27.7137 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 :: 8.0554 HA :: 4.2490 HB2 :: 2.9950 HB3 :: 3.4510 HE1 :: 10.0552 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 :: 124.1298 NE1 :: 129.3985 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.L32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 A 0.39 G 0.01 C Shift Assignments>> C :: 178.1353 CA :: 56.9244 CB :: 41.2270 CG :: 26.2473 CD1 :: 21.1810 CD2 :: 21.1810 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 :: 8.3661 HA :: 3.0200 HB2 :: 1.5730 HB3 :: 1.5730 HD11 :: 0.3920 HD12 :: 0.3920 HD13 :: 0.3920 HD21 :: 0.4870 HD22 :: 0.4870 HD23 :: 0.4870 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 :: 115.8453 Ave N Shift Values>> N :: 121.86(3.9) 1.Q33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.35 K 0.34 E 0.15 I 0.06 R 0.05 M 0.01 C Shift Assignments>> C :: 177.6086 CA :: 59.1234 CB :: 28.6218 CG :: 34.2454 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 :: 8.0179 HA :: 4.0380 HB2 :: 2.1560 HB3 :: 2.1560 HG2 :: 2.3120 HG3 :: 2.4880 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 :: 117.4044 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.A34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.37 I 0.04 C Shift Assignments>> CA :: 55.2230 CB :: 18.0245 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.7785 HA :: 4.1400 HB1 :: 1.6240 HB2 :: 1.6240 HB3 :: 1.6240 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 123.1844 Ave N Shift Values>> N :: 123.23(3.54) 1.I35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 172.2047 CA :: 60.7743 CB :: 38.0258 CG1 :: 25.9805 CG2 :: 16.9930 CD1 :: 14.2398 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 :: 7.1133 HA :: 4.4740 HB :: 1.9810 HG12 :: 1.3740 HG13 :: 1.3740 HG21 :: 0.7940 HG22 :: 0.7940 HG23 :: 0.7940 HD11 :: 0.6870 HD12 :: 0.6870 HD13 :: 0.6870 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 :: 107.5905 Ave N Shift Values>> N :: 121.46(4.28) 1.K36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 R 0.28 K 0.17 C Shift Assignments>> C :: 174.9835 CA :: 57.2527 CB :: 28.5122 CG :: 25.0528 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 :: 7.6392 HA :: 4.0650 HB2 :: 1.9810 HB3 :: 2.0680 HG2 :: 1.3340 HG3 :: 1.3340 HD2 :: 1.6230 HD3 :: 1.7150 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 :: 115.8732 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.M37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.69 Q 0.2 E 0.08 K 0.01 C Shift Assignments>> C :: 173.0957 CA :: 53.2640 CB :: 34.3920 CG :: 31.9524 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 :: 8.4750 HA :: 4.8890 HB2 :: 2.2730 HB3 :: 2.2730 HG2 :: 2.3390 HG3 :: 2.4360 HE1 :: 1.3800 HE2 :: 1.3800 HE3 :: 1.3800 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 :: 116.9066 Ave N Shift Values>> N :: 120.09(3.57) 1.D38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.25 F 0.25 D 0.18 N 0.13 L 0.1 I 0.03 C Shift Assignments>> C :: 174.9839 CA :: 56.0610 CB :: 39.3630 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 :: 8.9681 HA :: 3.8630 HB2 :: 2.6120 HB3 :: 2.6110 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 :: 117.7754 Ave N Shift Values>> N :: 120.65(3.86) 1.R39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.38 K 0.33 G 0.13 R 0.13 C Shift Assignments>> CA :: 58.0104 CB :: 28.4000 CG :: 24.6228 CD :: 43.4560 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 :: 8.2915 HA :: 4.2000 HB2 :: 1.6910 HB3 :: 1.6910 HG2 :: 1.4810 HG3 :: 1.4810 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 :: 119.1255 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.Y40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.35 F 0.31 I 0.09 D 0.08 N 0.05 L 0.05 E 0.02 M 0.01 C Shift Assignments>> C :: 174.1814 CA :: 57.1923 CB :: 38.8324 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 :: 7.7526 HA :: 5.3990 HB2 :: 2.7540 HB3 :: 3.6350 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 :: 117.8071 Ave N Shift Values>> N :: 120.52(4.2) 1.K41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 P 0.26 V 0.22 R 0.07 Q 0.01 HN Overlap>> 1.D30 1.D30 C Shift Assignments>> C :: 176.8205 CA :: 61.5410 CB :: 32.1830 CG :: 24.9860 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 :: 7.8069 HA :: 3.8800 HB2 :: 1.7730 HB3 :: 1.7730 HG2 :: 1.9410 HG3 :: 1.9410 HD2 :: 1.5260 HD3 :: 1.5260 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 :: 121.9168 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.D42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.31 Y 0.29 D 0.13 L 0.11 I 0.06 N 0.03 K 0.02 C Shift Assignments>> C :: 175.5479 CA :: 57.1776 CB :: 39.9491 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 :: 9.2278 HA :: 4.5740 HB2 :: 2.7300 HB3 :: 2.7300 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 :: 118.0122 Ave N Shift Values>> N :: 120.65(3.86) 1.N43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.41 Y 0.18 M 0.1 F 0.1 I 0.06 K 0.04 N 0.02 Q 0.01 C Shift Assignments>> C :: 176.1244 CA :: 57.2597 CB :: 36.5451 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 :: 8.1433 HA :: 4.4570 HB2 :: 2.8420 HB3 :: 2.9510 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 :: 116.9475 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.73 Y 0.13 F 0.12 C Shift Assignments>> C :: 176.2296 CA :: 62.8189 CB :: 38.7946 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 :: 7.8535 HA :: 4.1710 HB2 :: 3.2750 HB3 :: 3.5250 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 :: 115.3476 Ave N Shift Values>> N :: 120.45(4.18) 1.T45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 176.3837 CA :: 67.0151 CB :: 68.3496 CG2 :: 22.0918 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 :: 8.4859 HA :: 4.3010 HB :: 3.7270 HG21 :: 1.2940 HG22 :: 1.2940 HG23 :: 1.2940 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 114.7481 Ave N Shift Values>> N :: 115.42(4.75) 1.A46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.53 A 0.42 I 0.03 C Shift Assignments>> CA :: 55.0264 CB :: 18.1003 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.8318 HA :: 4.1590 HB1 :: 1.5450 HB2 :: 1.5450 HB3 :: 1.5450 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.6334 Ave N Shift Values>> N :: 123.23(3.54) 1.A47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 L 0.03 M 0.01 C Shift Assignments>> C :: 174.7687 CA :: 51.2992 CB :: 20.5353 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 6.9240 HA :: 4.5400 HB1 :: 1.7110 HB2 :: 1.7110 HB3 :: 1.7110 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 115.9330 Ave N Shift Values>> N :: 123.23(3.54) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.09 C Shift Assignments>> C :: 172.4843 CA :: 45.4143 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.7954 HA2 :: 3.6750 HA3 :: 4.1260 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 104.7336 Ave N Shift Values>> N :: 109.67(3.87) 1.Y49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.34 F 0.25 I 0.14 E 0.14 M 0.03 N 0.02 D 0.02 L 0.01 C Shift Assignments>> C :: 173.0302 CA :: 57.7980 CB :: 37.8507 Ave C Shift Values>> C :: 175.4(1.99) CA :: 58.13(2.51) CB :: 39.32(2.16) CG :: 129.75(4.96) CD1 :: 132.77(1.17) CD2 :: 132.73(1.3) CE1 :: 117.93(1.19) CE2 :: 117.9(1.18) CZ :: 156.76(1.99) H Shift Assignments>> H :: 8.2592 HA :: 4.5990 HB2 :: 2.9660 HB3 :: 3.2850 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 :: 121.0415 Ave N Shift Values>> N :: 120.52(4.2) 1.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.1162 CA :: 61.6441 CB :: 69.7280 CG2 :: 22.3384 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 :: 8.0863 HA :: 4.5970 HB :: 4.5060 HG21 :: 1.2000 HG22 :: 1.2000 HG23 :: 1.2000 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 :: 108.3285 Ave N Shift Values>> N :: 115.42(4.75) 1.T51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.2771 CA :: 59.3150 CB :: 72.4586 CG2 :: 21.9334 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 :: 7.5286 HA :: 4.6030 HB :: 4.3390 HG1 :: 4.8910 HG21 :: 1.2660 HG22 :: 1.2660 HG23 :: 1.2660 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 :: 111.5779 Ave N Shift Values>> N :: 115.42(4.75) 1.L52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.76 K 0.21 A 0.01 C Shift Assignments>> C :: 176.5031 CA :: 57.1546 CB :: 40.7801 CD2 :: 22.9255 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 :: 8.9735 HA :: 3.7370 HB2 :: 1.3480 HB3 :: 1.3480 HG :: 1.5300 HD11 :: 1.1810 HD12 :: 1.1810 HD13 :: 1.1810 HD21 :: 1.1810 HD22 :: 1.1810 HD23 :: 1.1810 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 :: 122.1707 Ave N Shift Values>> N :: 121.86(3.9) 1.E53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.47 I 0.35 K 0.1 Q 0.04 M 0.01 C Shift Assignments>> C :: 175.7087 CA :: 59.7747 CB :: 29.0545 CG :: 36.2612 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 :: 8.3783 HA :: 3.6920 HB2 :: 1.8520 HB3 :: 2.0060 HG2 :: 2.1440 HG3 :: 2.2620 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 :: 117.8634 Ave N Shift Values>> N :: 120.67(3.48) 1.A54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.18 L 0.02 C Shift Assignments>> C :: 178.7463 CA :: 54.2541 CB :: 19.5801 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.4668 HA :: 4.2870 HB1 :: 1.7010 HB2 :: 1.7010 HB3 :: 1.7010 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 118.6877 Ave N Shift Values>> N :: 123.23(3.54) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.8887 CA :: 64.6021 CB :: 31.9531 CG1 :: 21.5381 CG2 :: 22.3635 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 :: 7.4284 HA :: 3.7330 HB :: 1.9440 HG11 :: 0.5560 HG12 :: 0.5560 HG13 :: 0.5560 HG21 :: 0.8440 HG22 :: 0.8440 HG23 :: 0.8440 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 :: 116.6714 Ave N Shift Values>> N :: 121.14(4.54) 1.R56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.77 G 0.19 K 0.02 C Shift Assignments>> C :: 173.6425 CA :: 58.6373 CB :: 30.1344 CG :: 27.1369 CD :: 43.7008 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.5363 HA :: 3.7620 HB2 :: 1.7430 HB3 :: 1.7430 HG2 :: 1.5230 HG3 :: 1.6350 HD2 :: 2.9020 HD3 :: 2.9020 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 :: 115.4214 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.N57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.28 L 0.09 F 0.07 Y 0.06 C Shift Assignments>> C :: 173.3862 CA :: 52.7635 CB :: 39.6364 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 :: 7.1881 HA :: 4.8570 HB2 :: 2.7000 HB3 :: 3.0480 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 :: 113.7081 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.55 E 0.38 Q 0.05 C Shift Assignments>> C :: 174.3172 CA :: 57.6938 CB :: 35.6016 CG :: 33.3333 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.8311 HA :: 4.4920 HB2 :: 2.0310 HB3 :: 2.2210 HG2 :: 2.3130 HG3 :: 2.7620 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 120.3932 Ave N Shift Values>> N :: 120.09(3.57) 1.T59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 59.7424 CB :: 72.6649 CG2 :: 21.5402 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 :: 9.1688 HA :: 4.6720 HB :: 4.7740 HG21 :: 1.3060 HG22 :: 1.3060 HG23 :: 1.3060 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 :: 112.8816 Ave N Shift Values>> N :: 115.42(4.75) 1.L60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.96 R 0.02 C Shift Assignments>> C :: 177.1734 CA :: 58.6257 CB :: 41.5585 CG :: 27.1390 CD1 :: 24.1979 CD2 :: 24.8461 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 :: 8.4676 HA :: 3.9450 HB2 :: 1.7160 HB3 :: 1.5580 HG :: 1.0420 HD11 :: 0.8710 HD12 :: 0.8710 HD13 :: 0.8710 HD21 :: 0.8710 HD22 :: 0.8710 HD23 :: 0.8710 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 119.9039 Ave N Shift Values>> N :: 121.86(3.9) 1.D61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.27 Y 0.23 L 0.16 D 0.13 K 0.11 I 0.04 N 0.02 C Shift Assignments>> C :: 177.0804 CA :: 57.2699 CB :: 40.7439 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 :: 7.8541 HA :: 4.3360 HB2 :: 2.4970 HB3 :: 2.5570 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 :: 115.8180 Ave N Shift Values>> N :: 120.65(3.86) 1.D62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.23 K 0.23 Y 0.18 L 0.16 D 0.09 I 0.04 R 0.03 C Shift Assignments>> C :: 175.4396 CA :: 57.7074 CB :: 41.3747 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 :: 7.5913 HA :: 4.3680 HB2 :: 2.5820 HB3 :: 3.0060 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 :: 119.4035 Ave N Shift Values>> N :: 120.65(3.86) 1.L63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.79 K 0.2 C Shift Assignments>> C :: 175.9153 CA :: 57.6196 CB :: 40.7649 CG :: 27.1781 CD2 :: 23.6061 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 :: 7.6162 HA :: 3.7110 HB2 :: 1.8210 HB3 :: 2.1090 HG :: 1.2190 HD11 :: 0.8280 HD12 :: 0.8280 HD13 :: 0.8280 HD21 :: 0.9620 HD22 :: 0.9620 HD23 :: 0.9620 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 :: 117.5001 Ave N Shift Values>> N :: 121.86(3.9) 1.A64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.38 I 0.03 HN Overlap>> 1.R65 1.R65 C Shift Assignments>> C :: 179.7440 CA :: 54.9121 CB :: 17.7138 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.8768 HA :: 3.8450 HB1 :: 1.3800 HB2 :: 1.3800 HB3 :: 1.3800 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 119.7483 Ave N Shift Values>> N :: 123.23(3.54) 1.R65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.77 K 0.11 G 0.1 HN Overlap>> 1.A64 1.A64 C Shift Assignments>> C :: 176.6308 CA :: 59.3488 CB :: 29.9081 CG :: 27.8199 CD :: 43.1753 Ave C Shift Values>> C :: 176.41(2.03) CA :: 56.77(2.31) CB :: 30.7(1.83) CG :: 27.21(1.2) CD :: 43.16(0.88) CZ :: 159.97(2.95) H Shift Assignments>> H :: 7.9648 HA :: 4.0010 HB2 :: 1.9770 HB3 :: 2.0700 HG2 :: 1.6770 HG3 :: 1.6770 HD2 :: 3.2290 HD3 :: 3.3510 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 :: 119.6892 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.I66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.0342 CA :: 61.5747 CB :: 37.1286 CG1 :: 25.7495 CG2 :: 17.4562 CD1 :: 13.4793 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 :: 7.4041 HA :: 4.5090 HB :: 2.0920 HG12 :: 1.3710 HG13 :: 1.3710 HG21 :: 0.9100 HG22 :: 0.9100 HG23 :: 0.9100 HD11 :: 0.9100 HD12 :: 0.9100 HD13 :: 0.9100 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 :: 109.5622 Ave N Shift Values>> N :: 121.46(4.28) 1.G67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.08 C Shift Assignments>> C :: 171.6400 CA :: 45.5236 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.6517 HA2 :: 3.6320 HA3 :: 4.2980 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.7461 Ave N Shift Values>> N :: 109.67(3.87) 1.I68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 172.3482 CA :: 60.6995 CB :: 35.1088 CG1 :: 26.2044 CG2 :: 17.0291 CD1 :: 15.4644 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 :: 7.9768 HA :: 3.9710 HG12 :: 1.5360 HG13 :: 1.5360 HG21 :: 0.8610 HG22 :: 0.8610 HG23 :: 0.8610 HD11 :: 0.3650 HD12 :: 0.3650 HD13 :: 0.3650 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 :: 123.0537 Ave N Shift Values>> N :: 121.46(4.28) 1.T69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 173.0953 CA :: 62.0079 CB :: 69.4473 CG2 :: 21.8098 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 :: 7.8734 HA :: 4.2380 HB :: 4.0970 HG21 :: 1.0960 HG22 :: 1.0960 HG23 :: 1.0960 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 :: 115.1106 Ave N Shift Values>> N :: 115.42(4.75) 1.A70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.23 C Shift Assignments>> C :: 176.6177 CA :: 52.0070 CB :: 17.4487 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.0537 HA :: 4.3340 HB1 :: 1.0400 HB2 :: 1.0400 HB3 :: 1.0400 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.0270 Ave N Shift Values>> N :: 123.23(3.54) 1.I71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.6958 CA :: 64.1528 CB :: 37.8536 CG1 :: 28.4405 CG2 :: 17.5082 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 :: 8.5761 HA :: 3.7590 HB :: 1.9000 HG12 :: 1.3440 HG13 :: 1.5670 HG21 :: 0.9710 HG22 :: 0.9710 HG23 :: 0.9710 HD11 :: 0.7780 HD12 :: 0.7780 HD13 :: 0.7780 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 :: 128.3665 Ave N Shift Values>> N :: 121.46(4.28) 1.T72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.8508 CA :: 64.9977 CB :: 68.2287 CG2 :: 22.5956 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 :: 8.1662 HB :: 4.1620 HG21 :: 1.3320 HG22 :: 1.3320 HG23 :: 1.3320 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 :: 110.7240 Ave N Shift Values>> N :: 115.42(4.75) 1.H73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.17 H 0.15 W 0.15 E 0.14 M 0.12 K 0.12 Q 0.09 V 0.02 C Shift Assignments>> C :: 175.0524 CA :: 57.2092 CB :: 31.1849 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 :: 6.7647 HA :: 4.6120 HB2 :: 3.2550 HB3 :: 3.2550 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 :: 120.6771 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.Q74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.36 Q 0.33 R 0.14 I 0.05 E 0.04 P 0.03 M 0.02 HN Overlap>> 1.D79 1.D79 C Shift Assignments>> C :: 175.8800 CA :: 59.7935 CB :: 28.1174 CG :: 33.5400 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 :: 8.4222 HA :: 3.6560 HB2 :: 1.8740 HB3 :: 1.8740 HG2 :: 2.3380 HG3 :: 2.3380 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 :: 117.9768 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.N75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.28 F 0.22 N 0.16 E 0.1 D 0.08 I 0.05 M 0.03 L 0.03 C Shift Assignments>> C :: 175.0776 CA :: 56.1221 CB :: 38.0638 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 :: 8.3748 HA :: 4.4500 HB2 :: 2.8280 HB3 :: 2.9060 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 :: 114.9193 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.K76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.99 C Shift Assignments>> C :: 177.7150 CA :: 59.0728 CB :: 32.5055 CG :: 25.0463 CD :: 28.9942 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 :: 7.7035 HA :: 4.2300 HB2 :: 2.0040 HB3 :: 2.1050 HD2 :: 1.5570 HD3 :: 1.7960 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 :: 119.5384 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.I77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.6145 CA :: 66.0747 CB :: 37.8492 CG1 :: 30.6436 CG2 :: 18.4480 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 :: 8.2967 HA :: 3.5970 HB :: 1.9430 HG12 :: 1.1740 HG13 :: 1.1740 HG21 :: 0.9030 HG22 :: 0.9030 HG23 :: 0.9030 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 :: 119.2986 Ave N Shift Values>> N :: 121.46(4.28) 1.Q78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.32 Q 0.3 E 0.21 I 0.1 R 0.02 M 0.02 C Shift Assignments>> C :: 176.3165 CA :: 59.7688 CB :: 29.0720 CG :: 34.4783 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 :: 8.7871 HA :: 3.9680 HB2 :: 2.1240 HB3 :: 2.1240 HG2 :: 2.2320 HG3 :: 2.4110 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 :: 120.0416 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.D79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.25 L 0.15 D 0.13 K 0.09 I 0.05 N 0.02 HN Overlap>> 1.Q74 1.Q74 C Shift Assignments>> C :: 176.6757 CA :: 57.3731 CB :: 40.6268 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 :: 8.4278 HA :: 4.4790 HB2 :: 2.7160 HB3 :: 2.8970 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 :: 117.9863 Ave N Shift Values>> N :: 120.65(3.86) 1.S80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 61.8830 CB :: 63.4207 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.6749 HA :: 4.3150 HB2 :: 4.2130 HB3 :: 4.2130 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 :: 113.9877 Ave N Shift Values>> N :: 116.28(3.52) 1.I81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.7453 CA :: 65.9199 CB :: 37.7123 CG1 :: 30.2013 CG2 :: 17.8730 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 :: 8.6957 HA :: 3.5340 HB :: 2.0300 HG21 :: 0.9040 HG22 :: 0.9040 HG23 :: 0.9040 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 :: 123.5628 Ave N Shift Values>> N :: 121.46(4.28) 1.D82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.29 Y 0.25 L 0.14 D 0.12 K 0.1 I 0.05 N 0.01 C Shift Assignments>> C :: 176.5216 CA :: 57.4868 CB :: 40.6864 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 :: 8.2425 HA :: 4.4380 HB2 :: 2.7410 HB3 :: 2.9160 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 :: 118.6318 Ave N Shift Values>> N :: 120.65(3.86) 1.Q83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.38 K 0.37 E 0.11 R 0.06 M 0.03 I 0.02 C Shift Assignments>> C :: 175.6398 CA :: 58.1585 CB :: 28.8831 CG :: 33.8955 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 :: 7.7027 HA :: 4.2050 HB2 :: 2.2950 HB3 :: 2.3730 HG2 :: 2.4720 HG3 :: 2.5920 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 :: 117.6725 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.I84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.1606 CA :: 64.7454 CB :: 38.0790 CG2 :: 17.5257 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 :: 8.0612 HA :: 3.8860 HB :: 1.9000 HD11 :: 0.6690 HD12 :: 0.6690 HD13 :: 0.6690 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 :: 119.8595 Ave N Shift Values>> N :: 121.46(4.28) 1.I85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 175.2804 CA :: 64.2745 CB :: 37.8536 CG1 :: 28.9325 CG2 :: 17.2022 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 :: 8.2245 HA :: 3.7260 HB :: 1.9100 HG21 :: 0.7810 HG22 :: 0.7810 HG23 :: 0.7810 HD11 :: 0.4130 HD12 :: 0.4130 HD13 :: 0.4130 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 :: 119.6832 Ave N Shift Values>> N :: 121.46(4.28) 1.H86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.17 K 0.17 E 0.15 Q 0.14 H 0.12 R 0.1 I 0.06 M 0.02 L 0.01 C Shift Assignments>> C :: 173.9407 CA :: 58.2224 CB :: 29.0146 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 :: 7.9121 HA :: 4.3920 HB2 :: 3.2200 HB3 :: 3.3020 Ave H Shift Values>> H :: 8.24(0.68) HA :: 4.61(0.43) HB2 :: 3.1(0.36) HB3 :: 3.04(0.38) HD1 :: 8.68(2.62) HD2 :: 7(0.43) HE1 :: 7.95(0.48) HE2 :: 9.64(2.6) N Shift Assignments>> N :: 117.7615 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.23 L 0.21 F 0.19 Y 0.15 K 0.11 N 0.05 I 0.01 C Shift Assignments>> C :: 174.6611 CA :: 55.9881 CB :: 40.8522 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 :: 8.3517 HA :: 4.5000 HB2 :: 2.6040 HB3 :: 2.6980 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 :: 118.9287 Ave N Shift Values>> N :: 120.65(3.86) 1.F88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.35 F 0.34 I 0.21 L 0.03 D 0.02 C Shift Assignments>> C :: 174.3429 CA :: 59.0121 CB :: 39.4823 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 :: 8.0763 HA :: 4.5330 HB2 :: 3.0850 HB3 :: 3.1470 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 :: 118.6729 Ave N Shift Values>> N :: 120.45(4.18) 1.I89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> CA :: 62.2727 CB :: 38.5614 CG1 :: 27.8410 CG2 :: 17.4034 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 :: 7.9291 HA :: 3.9840 HB :: 1.8710 HG12 :: 1.1610 HG13 :: 1.5250 HG21 :: 0.8650 HG22 :: 0.8650 HG23 :: 0.8650 HD11 :: 0.7750 HD12 :: 0.7750 HD13 :: 0.7750 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 :: 120.2622 Ave N Shift Values>> N :: 121.46(4.28) 1.D90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.23 F 0.13 K 0.12 Y 0.1 N 0.08 R 0.01 C Shift Assignments>> CA :: 55.0392 CB :: 41.0935 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 :: 8.2210 HA :: 4.5420 HB2 :: 2.6050 HB3 :: 2.6930 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 :: 121.7963 Ave N Shift Values>> N :: 120.65(3.86) 1.M91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.71 Q 0.24 K 0.03 E 0.01 C Shift Assignments>> C :: 174.0223 CA :: 55.8664 CB :: 32.6968 CG :: 31.9725 Ave C Shift Values>> C :: 176.18(2.09) CA :: 56.11(2.23) CB :: 32.99(2.24) CG :: 32.01(1.24) CE :: 17.07(1.58) H Shift Assignments>> H :: 7.9821 HA :: 4.3660 HG2 :: 2.3920 HG3 :: 2.4730 HE1 :: 1.9250 HE2 :: 1.9250 HE3 :: 1.9250 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 :: 119.2795 Ave N Shift Values>> N :: 120.09(3.57) 1.H92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.17 H 0.16 E 0.14 W 0.14 K 0.14 R 0.14 M 0.05 I 0.01 C Shift Assignments>> C :: 172.3224 CA :: 56.1560 CB :: 29.5644 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 :: 8.2163 HA :: 4.6360 HB2 :: 3.1020 HB3 :: 3.2500 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 :: 118.4696 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.G93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.92 L 0.06 C Shift Assignments>> C :: 177.0764 CA :: 46.2142 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.0955 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 115.3468 Ave N Shift Values>> N :: 109.67(3.87) ########################################################################### Overall Results: #Consistent: 92 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 82 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 11 Shift Relative Order (SRO) Results: #Consistent: 93 #Suspicious: 0 C Shift Results: #Consistent: 295 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 H Shift Results: #Consistent: 476 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 80 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.S4 CB = 68.7240(S), Expected = 63.80, Std = 1.4800, ChiSquare = 8.7778e-04