Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.4 L 0.28 D 0.07 K 0.05 F 0.05 G 0.04 Y 0.03 C 0.03 I 0.01 C Shift Assignments>> C :: 170.580 CA :: 43.113 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.880 HA3 :: 3.880 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.S2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 173.995 CA :: 58.218 CB :: 63.379 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> HA :: 4.483 HB2 :: 3.886 HB3 :: 3.847 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.D3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.8 C 0.14 N 0.04 C Shift Assignments>> C :: 175.906 CA :: 54.107 CB :: 40.881 CG :: 180.051 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 :: 8.536 HA :: 4.622 HB2 :: 2.657 HB3 :: 2.657 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 :: 121.988 Ave N Shift Values>> N :: 120.65(3.86) 1.S4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.596 CA :: 58.027 CB :: 63.397 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.130 HA :: 4.337 HB2 :: 3.751 HB3 :: 3.720 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 :: 115.386 Ave N Shift Values>> N :: 116.28(3.52) 1.F5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.41 Y 0.36 C 0.22 C Shift Assignments>> C :: 174.786 CA :: 57.637 CB :: 39.147 CD1 :: 131.431 CD2 :: 131.431 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 :: 8.199 HA :: 4.430 HB2 :: 2.966 HB3 :: 2.897 HD1 :: 7.006 HD2 :: 7.006 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 :: 122.437 Ave N Shift Values>> N :: 120.45(4.18) 1.Q6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.62 C 0.35 E 0.01 C Shift Assignments>> C :: 173.179 CA :: 52.912 CB :: 28.899 CG :: 33.067 CD :: 180.285 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 :: 7.956 HA :: 4.538 HB2 :: 1.815 HB3 :: 2.029 HG2 :: 2.292 HG3 :: 2.292 HE21 :: 6.838 HE22 :: 7.497 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 :: 124.220 NE2 :: 112.549 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 176.601 CA :: 63.226 CB :: 31.787 CG :: 27.110 CD :: 50.332 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 :: 4.290 HB2 :: 1.913 HB3 :: 2.259 HG2 :: 1.985 HG3 :: 1.958 HD2 :: 3.613 HD3 :: 3.613 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.E8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.55 C 0.44 C Shift Assignments>> C :: 175.755 CA :: 56.185 CB :: 29.650 CG :: 36.075 CD :: 183.910 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 :: 8.494 HA :: 4.191 HB2 :: 1.938 HB3 :: 2.030 HG2 :: 2.240 HG3 :: 2.240 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.738 Ave N Shift Values>> N :: 120.67(3.48) 1.A9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.87 M 0.1 C 0.01 C Shift Assignments>> C :: 176.331 CA :: 52.026 CB :: 18.797 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.120 HA :: 4.304 HB1 :: 1.096 HB2 :: 1.096 HB3 :: 1.096 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 125.655 Ave N Shift Values>> N :: 123.23(3.54) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.55 C 0.37 R 0.06 C Shift Assignments>> C :: 174.486 CA :: 55.238 CB :: 33.400 CG :: 24.486 CD :: 28.866 CE :: 41.693 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 :: 8.752 HA :: 4.490 HB2 :: 1.938 HB3 :: 1.849 HG2 :: 1.454 HG3 :: 1.400 HD2 :: 1.725 HD3 :: 1.725 HE2 :: 2.980 HE3 :: 2.980 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 :: 123.049 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.57 C 0.42 C Shift Assignments>> C :: 175.514 CA :: 61.221 CB :: 32.201 CG1 :: 20.436 CG2 :: 21.557 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 :: 8.378 HA :: 4.512 HB :: 1.882 HG11 :: 0.614 HG12 :: 0.614 HG13 :: 0.614 HG21 :: 0.699 HG22 :: 0.699 HG23 :: 0.699 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 125.023 Ave N Shift Values>> N :: 121.14(4.54) 1.R12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.54 C 0.44 G 0.01 C Shift Assignments>> C :: 172.295 CA :: 56.460 CB :: 29.661 CG :: 26.750 CD :: 42.461 CZ :: 159.040 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 :: 8.608 HA :: 4.278 HB2 :: 2.047 HB3 :: 1.500 HG2 :: 1.787 HG3 :: 1.425 HD2 :: 3.258 HD3 :: 3.145 HE :: 7.364 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 :: 130.940 NE :: 84.113 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.C13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 E 0.15 C 0.13 H 0.13 R 0.13 Q 0.12 K 0.08 M 0.04 I 0.02 V 0.01 C Shift Assignments>> C :: 175.421 CA :: 57.687 CB :: 30.013 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.961 HA :: 4.664 HB2 :: 2.476 HB3 :: 3.487 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 127.666 Ave N Shift Values>> N :: 120.17(4.64) 1.I14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.78 C 0.21 C Shift Assignments>> C :: 176.723 CA :: 62.800 CB :: 38.113 CG1 :: 26.821 CG2 :: 18.557 CD1 :: 14.030 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 :: 9.354 HA :: 4.406 HB :: 2.124 HG12 :: 1.203 HG13 :: 1.446 HG21 :: 1.039 HG22 :: 1.039 HG23 :: 1.039 HD11 :: 0.975 HD12 :: 0.975 HD13 :: 0.975 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 :: 121.912 Ave N Shift Values>> N :: 121.46(4.28) 1.C15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.14 C 0.14 H 0.13 W 0.13 E 0.13 M 0.09 K 0.09 Q 0.09 V 0.01 C Shift Assignments>> C :: 175.196 CA :: 57.267 CB :: 30.981 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.433 HA :: 4.917 HB2 :: 3.381 HB3 :: 3.217 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 120.312 Ave N Shift Values>> N :: 120.17(4.64) 1.S16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.815 CA :: 58.882 CB :: 63.103 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.220 HA :: 4.453 HB2 :: 4.118 HB3 :: 3.990 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 :: 112.475 Ave N Shift Values>> N :: 116.28(3.52) 1.S17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 176.303 CA :: 56.442 CB :: 63.907 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.559 HA :: 4.893 HB2 :: 3.896 HB3 :: 4.101 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 :: 118.155 Ave N Shift Values>> N :: 116.28(3.52) 1.T18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.77 C 0.2 S 0.02 HN Overlap>> 1.R31 1.R31 C Shift Assignments>> C :: 173.128 CA :: 60.267 CB :: 67.841 CG2 :: 21.451 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 :: 8.840 HA :: 4.441 HB :: 4.670 HG21 :: 1.229 HG22 :: 1.229 HG23 :: 1.229 Ave H Shift Values>> H :: 8.24(0.62) HA :: 4.46(0.48) HB :: 4.17(0.33) HG1 :: 4.92(1.58) HG2 :: 1.14(0.23) HG21 :: 1.14(0.23) HG22 :: 1.14(0.23) HG23 :: 1.14(0.23) N Shift Assignments>> N :: 118.186 Ave N Shift Values>> N :: 115.42(4.75) 1.M19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.51 C 0.34 A 0.13 C Shift Assignments>> C :: 175.681 CA :: 55.285 CB :: 32.984 CG :: 31.674 CE :: 16.765 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 :: 7.928 HA :: 4.369 HB2 :: 1.914 HB3 :: 1.880 HG2 :: 2.551 HG3 :: 2.509 HE1 :: 2.032 HE2 :: 2.032 HE3 :: 2.032 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 :: 120.512 Ave N Shift Values>> N :: 120.09(3.57) 1.V20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.65 C 0.34 C Shift Assignments>> C :: 175.416 CA :: 62.064 CB :: 31.977 CG1 :: 21.276 CG2 :: 20.898 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 :: 8.484 HA :: 4.086 HB :: 1.890 HG11 :: 0.703 HG12 :: 0.703 HG13 :: 0.703 HG21 :: 0.758 HG22 :: 0.758 HG23 :: 0.758 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 :: 123.485 Ave N Shift Values>> N :: 121.14(4.54) 1.N21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.82 C 0.09 D 0.08 HN Overlap>> 1.D68 1.D68 C Shift Assignments>> C :: 173.723 CA :: 51.441 CB :: 39.259 CG :: 175.613 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 :: 7.861 HA :: 4.786 HB2 :: 3.069 HB3 :: 2.702 HD21 :: 6.488 HD22 :: 7.252 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 :: 125.095 ND2 :: 109.873 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.D22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.8 C 0.16 N 0.02 C Shift Assignments>> C :: 176.145 CA :: 54.546 CB :: 40.944 CG :: 180.342 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 :: 8.029 HA :: 4.484 HB2 :: 2.702 HB3 :: 2.702 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 :: 115.589 Ave N Shift Values>> N :: 120.65(3.86) 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 :: 172.960 CA :: 56.657 CB :: 63.297 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.419 HA :: 4.761 HB2 :: 3.837 HB3 :: 3.696 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.749 Ave N Shift Values>> N :: 116.28(3.52) 1.M24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.43 C 0.3 A 0.26 C Shift Assignments>> C :: 174.374 CA :: 52.933 CB :: 35.781 CG :: 32.006 CE :: 15.920 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 :: 8.649 HA :: 5.552 HB2 :: 2.052 HB3 :: 2.307 HG2 :: 2.559 HG3 :: 2.505 HE1 :: 1.610 HE2 :: 1.610 HE3 :: 1.610 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 :: 123.217 Ave N Shift Values>> N :: 120.09(3.57) 1.I25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.86 I 0.11 G 0.01 C Shift Assignments>> C :: 170.382 CA :: 59.876 CB :: 42.107 CG1 :: 28.217 CG2 :: 14.190 CD1 :: 13.706 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 :: 9.365 HA :: 4.567 HB :: 1.275 HG12 :: 0.410 HG13 :: 1.236 HG21 :: 0.356 HG22 :: 0.356 HG23 :: 0.356 HD11 :: -0.002 HD12 :: -0.002 HD13 :: -0.002 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 121.039 Ave N Shift Values>> N :: 121.46(4.28) 1.Q26 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Anomalous N Shifts: Consistent PRTL>> Q 0.55 C 0.44 C Shift Assignments>> C :: 174.767 CA :: 52.904 CB :: 29.063 CG :: 32.364 CD :: 179.861 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 :: 7.729 HA :: 4.389 HB2 :: -0.969(A) HB3 :: 1.025(S) HG2 :: 1.705 HG3 :: 0.544(S) HE21 :: 6.681 HE22 :: 7.112 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 :: 128.364 NE2 :: 110.947 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.C27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 V 0.17 W 0.15 E 0.07 R 0.07 P 0.06 I 0.06 H 0.05 K 0.03 Q 0.03 M 0.02 C Shift Assignments>> C :: 176.207 CA :: 60.929 CB :: 30.767 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.069 HA :: 4.153 HB2 :: 2.724 HB3 :: 3.114 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 128.200 Ave N Shift Values>> N :: 120.17(4.64) 1.E28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.57 E 0.42 C Shift Assignments>> C :: 177.139 CA :: 57.340 CB :: 28.874 CG :: 37.610 CD :: 183.947 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 :: 8.683 HA :: 3.974 HB2 :: 1.434 HB3 :: 1.997 HG2 :: 2.584 HG3 :: 2.154 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 :: 127.265 Ave N Shift Values>> N :: 120.67(3.48) 1.D29 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> D 0.56 G 0.23 C 0.19 C Shift Assignments>> C :: 178.555 CA :: 55.372 CB :: 43.453 CG :: 180.460 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 :: 8.760 HA :: 4.684 HB2 :: 2.490 HB3 :: 3.764(S) 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 :: 124.214 Ave N Shift Values>> N :: 120.65(3.86) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 Q 0.45 E 0.07 C Shift Assignments>> C :: 176.490 CA :: 58.057 CB :: 28.296 CG :: 33.932 CD :: 179.824 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 :: 9.127 HA :: 3.946 HB2 :: 2.178 HB3 :: 2.060 HG2 :: 2.462 HG3 :: 2.462 HE21 :: 6.865 HE22 :: 7.549 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 :: 128.037 NE2 :: 112.957 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.34 K 0.13 G 0.03 L 0.03 HN Overlap>> 1.T18 1.T18 C Shift Assignments>> C :: 175.089 CA :: 56.305 CB :: 29.615 CG :: 26.758 CD :: 42.998 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 :: 8.845 HA :: 4.222 HB2 :: 1.724 HB3 :: 1.900 HG2 :: 1.646 HG3 :: 1.646 HD2 :: 3.205 HD3 :: 3.104 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 :: 118.118 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.C32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 V 0.28 K 0.09 W 0.06 M 0.05 Q 0.04 R 0.04 P 0.04 H 0.03 E 0.02 C Shift Assignments>> C :: 174.518 CA :: 60.521 CB :: 32.893 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.039 HA :: 4.341 HB2 :: 2.578 HB3 :: 3.043 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 123.996 Ave N Shift Values>> N :: 120.17(4.64) 1.Q33 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Suspicious PRTL>> C 0.49 Q 0.39 E 0.1 C Shift Assignments>> C :: 175.392 CA :: 56.880 CB :: 27.100 CG :: 34.307 CD :: 180.709 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 :: 7.424 HA :: 4.304 HB2 :: 2.219 HB3 :: 2.219 HG2 :: 2.243 HG3 :: 2.086 HE21 :: 6.812 HE22 :: 7.471 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 :: 106.575(S) NE2 :: 112.905 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.58 C 0.41 C Shift Assignments>> C :: 174.127 CA :: 62.915 CB :: 32.986 CG1 :: 21.883 CG2 :: 18.586 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 :: 8.190 HA :: 4.528 HB :: 2.308 HG11 :: 1.193 HG12 :: 1.193 HG13 :: 1.193 HG21 :: 1.093 HG22 :: 1.093 HG23 :: 1.093 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 117.359 Ave N Shift Values>> N :: 121.14(4.54) 1.W35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.55 C 0.44 C Shift Assignments>> C :: 175.324 CA :: 55.922 CB :: 31.023 CD1 :: 127.420 CE3 :: 119.677 CZ2 :: 114.980 CZ3 :: 121.394 CH2 :: 124.442 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 :: 8.832 HA :: 5.108 HB2 :: 2.881 HB3 :: 2.942 HD1 :: 7.350 HE1 :: 10.201 HE3 :: 7.239 HZ2 :: 7.307 HZ3 :: 6.862 HH2 :: 7.105 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 :: 119.308 NE1 :: 130.288 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Q36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 Q 0.37 N 0.03 E 0.02 C Shift Assignments>> C :: 174.596 CA :: 53.833 CB :: 32.349 CG :: 34.081 CD :: 178.808 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 :: 9.411 HA :: 4.430 HB2 :: 1.833 HB3 :: 2.578 HG2 :: 2.423 HG3 :: 2.166 HE21 :: 7.625 HE22 :: 8.175 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 :: 116.867 NE2 :: 111.173 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.38 C 0.35 W 0.26 C Shift Assignments>> C :: 177.062 CA :: 57.074 CB :: 30.119 CD2 :: 117.651 CE1 :: 137.537 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 :: 9.051 HA :: 5.000 HB2 :: 4.144 HB3 :: 3.649 HD2 :: 7.058 HE1 :: 7.715 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 :: 122.412 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.L38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.49 C 0.45 R 0.03 G 0.01 C Shift Assignments>> C :: 177.484 CA :: 59.020 CB :: 42.193 CG :: 27.103 CD1 :: 24.869 CD2 :: 24.900 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 :: 8.982 HA :: 3.755 HB2 :: 1.303 HB3 :: 1.557 HG :: 1.373 HD11 :: 0.770 HD12 :: 0.770 HD13 :: 0.770 HD21 :: 0.754 HD22 :: 0.754 HD23 :: 0.754 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 :: 128.750 Ave N Shift Values>> N :: 121.86(3.9) 1.N39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.61 C 0.28 D 0.09 C Shift Assignments>> C :: 176.409 CA :: 54.846 CB :: 37.773 CG :: 176.690 Ave C Shift Values>> C :: 175.27(1.79) CA :: 53.54(1.88) CB :: 38.69(1.69) CG :: 176.76(1.38) H Shift Assignments>> H :: 9.002 HA :: 4.533 HB2 :: 2.838 HB3 :: 2.788 HD21 :: 6.948 HD22 :: 7.778 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 :: 111.295 ND2 :: 112.925 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.C40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.28 P 0.24 C 0.21 W 0.08 I 0.05 R 0.02 E 0.02 H 0.02 K 0.01 C Shift Assignments>> C :: 176.786 CA :: 62.055 CB :: 31.141 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.461 HA :: 4.262 HB2 :: 3.203 HB3 :: 2.984 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 115.660 Ave N Shift Values>> N :: 120.17(4.64) 1.V41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.59 V 0.4 C Shift Assignments>> C :: 175.639 CA :: 62.249 CB :: 33.131 CG1 :: 22.106 CG2 :: 18.032 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 :: 7.065 HA :: 4.446 HB :: 2.488 HG11 :: 1.111 HG12 :: 1.111 HG13 :: 1.111 HG21 :: 0.838 HG22 :: 0.838 HG23 :: 0.838 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 :: 107.885 Ave N Shift Values>> N :: 121.14(4.54) 1.L42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.73 C 0.2 A 0.03 R 0.02 C Shift Assignments>> C :: 174.719 CA :: 53.832 CB :: 41.786 CG :: 26.797 CD1 :: 25.687 CD2 :: 23.594 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 :: 8.043 HA :: 4.667 HB2 :: 1.409 HB3 :: 1.606 HG :: 1.558 HD11 :: 0.829 HD12 :: 0.829 HD13 :: 0.829 HD21 :: 0.892 HD22 :: 0.892 HD23 :: 0.892 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 :: 124.392 Ave N Shift Values>> N :: 121.86(3.9) 1.I43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.5 C 0.47 A 0.02 C Shift Assignments>> C :: 174.667 CA :: 57.699 CB :: 38.960 CG1 :: 26.808 CG2 :: 16.823 CD1 :: 12.272 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 :: 8.203 HA :: 4.476 HB :: 1.828 HG12 :: 1.423 HG13 :: 1.130 HG21 :: 0.930 HG22 :: 0.930 HG23 :: 0.930 HD11 :: 0.818 HD12 :: 0.818 HD13 :: 0.818 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 :: 124.268 Ave N Shift Values>> N :: 121.46(4.28) 1.P44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.69 C 0.3 C Shift Assignments>> C :: 176.228 CA :: 62.626 CB :: 32.304 CG :: 27.160 CD :: 50.781 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 :: 4.380 HB2 :: 1.953 HB3 :: 2.151 HG2 :: 2.008 HG3 :: 2.008 HD2 :: 3.727 HD3 :: 3.862 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.D45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.76 C 0.18 N 0.04 C Shift Assignments>> C :: 175.645 CA :: 55.294 CB :: 41.152 CG :: 179.680 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 :: 8.672 HA :: 4.433 HB2 :: 2.686 HB3 :: 2.665 Ave H Shift Values>> H :: 8.31(0.58) HA :: 4.59(0.32) HB2 :: 2.72(0.26) HB3 :: 2.66(0.28) HD2 :: 5.25(0.58) N Shift Assignments>> N :: 120.937 Ave N Shift Values>> N :: 120.65(3.86) 1.K46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.61 C 0.3 R 0.05 A 0.02 C Shift Assignments>> C :: 173.357 CA :: 52.944 CB :: 33.306 CG :: 24.127 CD :: 28.793 CE :: 41.649 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 :: 7.665 HA :: 4.705 HB2 :: 1.758 HB3 :: 1.571 HG2 :: 1.378 HG3 :: 1.378 HD2 :: 1.665 HD3 :: 1.665 HE2 :: 2.969 HE3 :: 2.969 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 118.255 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.P47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.76 C 0.23 C Shift Assignments>> C :: 177.606 CA :: 63.366 CB :: 31.620 CG :: 27.010 CD :: 50.454 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 :: 4.297 HB2 :: 1.889 HB3 :: 2.286 HG2 :: 2.074 HG3 :: 2.074 HD2 :: 3.612 HD3 :: 3.804 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.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.74 L 0.14 R 0.03 C 0.03 F 0.01 D 0.01 C Shift Assignments>> C :: 173.935 CA :: 44.988 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.730 HA2 :: 4.148 HA3 :: 3.727 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 111.231 Ave N Shift Values>> N :: 109.67(3.87) 1.E49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.56 C 0.42 C Shift Assignments>> C :: 175.702 CA :: 55.082 CB :: 30.823 CG :: 36.303 CD :: 183.206 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 :: 7.698 HA :: 4.511 HB2 :: 1.965 HB3 :: 2.146 HG2 :: 2.223 HG3 :: 2.165 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.502 Ave N Shift Values>> N :: 120.67(3.48) 1.S50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.968 CA :: 57.877 CB :: 63.653 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 8.486 HA :: 4.465 HB2 :: 3.852 HB3 :: 3.792 Ave H Shift Values>> H :: 8.28(0.59) HA :: 4.48(0.4) HB2 :: 3.88(0.25) HB3 :: 3.85(0.27) HG :: 5.36(1.03) N Shift Assignments>> N :: 116.084 Ave N Shift Values>> N :: 116.28(3.52) 1.A51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 M 0.06 C 0.01 C Shift Assignments>> C :: 176.451 CA :: 51.630 CB :: 19.288 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 8.649 HA :: 4.311 HB1 :: 1.174 HB2 :: 1.174 HB3 :: 1.174 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 126.762 Ave N Shift Values>> N :: 123.23(3.54) 1.E52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.55 C 0.44 C Shift Assignments>> C :: 175.428 CA :: 55.400 CB :: 30.446 CG :: 35.912 CD :: 183.870 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 :: 8.405 HA :: 4.265 HB2 :: 1.934 HB3 :: 1.852 HG2 :: 2.224 HG3 :: 2.148 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 121.542 Ave N Shift Values>> N :: 120.67(3.48) 1.V53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 V 0.49 C Shift Assignments>> C :: 174.250 CA :: 59.934 CB :: 32.200 CG1 :: 20.872 CG2 :: 20.872 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 :: 8.381 HA :: 4.147 HB :: 1.963 HG11 :: 0.916 HG12 :: 0.916 HG13 :: 0.916 HG21 :: 0.916 HG22 :: 0.916 HG23 :: 0.916 Ave H Shift Values>> H :: 8.29(0.67) HA :: 4.19(0.58) HB :: 1.98(0.32) HG1 :: 0.83(0.26) HG2 :: 0.8(0.28) N Shift Assignments>> N :: 124.884 Ave N Shift Values>> N :: 121.14(4.54) 1.P54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.51 P 0.48 C Shift Assignments>> CA :: 61.148 CB :: 31.221 CG :: 27.025 CD :: 50.647 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 :: 4.766 HB2 :: 2.003 HB3 :: 2.384 HG2 :: 2.218 HG3 :: 2.051 HD2 :: 3.608 HD3 :: 3.956 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.P55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 176.314 CA :: 64.048 CB :: 31.573 CG :: 27.207 CD :: 50.052 Ave C Shift Values>> C :: 176.75(1.51) CA :: 63.33(1.52) CB :: 31.85(1.18) CG :: 27.17(1.09) CD :: 50.32(0.99) H Shift Assignments>> HA :: 4.280 HB2 :: 2.325 HB3 :: 1.961 HG2 :: 2.068 HG3 :: 2.068 HD2 :: 3.802 HD3 :: 3.802 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.V56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.51 C 0.48 C Shift Assignments>> C :: 173.691 CA :: 60.753 CB :: 34.006 CG1 :: 20.435 CG2 :: 20.467 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 :: 7.111 HA :: 4.126 HB :: 1.721 HG11 :: 0.771 HG12 :: 0.771 HG13 :: 0.771 HG21 :: 0.509 HG22 :: 0.509 HG23 :: 0.509 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 :: 115.124 Ave N Shift Values>> N :: 121.14(4.54) 1.F57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.45 Y 0.36 C 0.17 C Shift Assignments>> C :: 171.130 CA :: 58.087 CB :: 40.858 CD1 :: 131.369 CD2 :: 131.369 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 :: 8.714 HA :: 4.318 HB2 :: 2.833 HB3 :: 2.680 HD1 :: 6.904 HD2 :: 6.904 HE1 :: 7.109 HE2 :: 7.109 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 :: 128.796 Ave N Shift Values>> N :: 120.45(4.18) 1.Y58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.78 C 0.21 C Shift Assignments>> C :: 174.624 CA :: 54.537 CB :: 41.614 CD1 :: 132.576 CD2 :: 132.576 CE1 :: 117.231 CE2 :: 117.231 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 :: 6.816 HA :: 5.452 HB2 :: 2.159 HB3 :: 2.730 HD1 :: 6.998 HD2 :: 6.998 HE1 :: 6.429 HE2 :: 6.429 Ave H Shift Values>> H :: 8.32(0.73) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.84(0.39) HD1 :: 6.93(0.3) HD2 :: 6.93(0.3) HE1 :: 6.7(0.23) HE2 :: 6.71(0.23) HH :: 9.3(1.36) N Shift Assignments>> N :: 123.280 Ave N Shift Values>> N :: 120.52(4.2) 1.C59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.15 C 0.15 E 0.14 H 0.11 R 0.11 Q 0.11 K 0.1 I 0.03 M 0.03 V 0.01 C Shift Assignments>> C :: 173.387 CA :: 58.336 CB :: 29.739 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.981 HA :: 4.301 HB2 :: 3.336 HB3 :: 2.629 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 122.815 Ave N Shift Values>> N :: 120.17(4.64) 1.E60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.6 E 0.36 Q 0.03 C Shift Assignments>> C :: 177.120 CA :: 58.882 CB :: 27.484 CG :: 35.359 CD :: 182.746 Ave C Shift Values>> C :: 176.87(1.95) CA :: 57.32(2.09) CB :: 30.01(1.72) CG :: 36.11(1.19) CD :: 182.4(1.78) H Shift Assignments>> H :: 9.487 HA :: 3.950 HB2 :: 2.154 HB3 :: 2.071 HG2 :: 2.458 HG3 :: 2.181 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 119.731 Ave N Shift Values>> N :: 120.67(3.48) 1.L61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.38 A 0.02 C Shift Assignments>> C :: 179.707 CA :: 56.935 CB :: 41.474 CG :: 26.829 CD1 :: 24.448 CD2 :: 22.327 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 :: 7.913 HA :: 4.335 HB2 :: 1.876 HB3 :: 1.508 HG :: 1.662 HD11 :: 0.874 HD12 :: 0.874 HD13 :: 0.874 HD21 :: 0.829 HD22 :: 0.829 HD23 :: 0.829 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 :: 121.926 Ave N Shift Values>> N :: 121.86(3.9) 1.C62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.45 C 0.19 P 0.16 V 0.12 W 0.04 C Shift Assignments>> C :: 178.170 CA :: 64.061 CB :: 29.191 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.476 HA :: 3.826 HB2 :: 2.794 HB3 :: 2.731 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 126.338 Ave N Shift Values>> N :: 120.17(4.64) 1.R63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.49 C 0.45 G 0.05 C Shift Assignments>> C :: 177.678 CA :: 58.521 CB :: 29.786 CG :: 27.185 CD :: 43.157 CZ :: 159.442 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 :: 8.549 HA :: 3.732 HB2 :: 1.802 HB3 :: 1.705 HG2 :: 1.635 HG3 :: 1.544 HD2 :: 3.173 HD3 :: 3.173 HE :: 6.829 Ave H Shift Values>> H :: 8.24(0.61) HA :: 4.3(0.46) HB2 :: 1.79(0.27) HB3 :: 1.76(0.28) HG2 :: 1.57(0.27) HG3 :: 1.54(0.29) HD2 :: 3.12(0.24) HD3 :: 3.1(0.26) HE :: 7.4(0.63) HH11 :: 6.91(0.46) HH12 :: 6.8(0.33) HH21 :: 6.81(0.48) HH22 :: 6.76(0.36) N Shift Assignments>> N :: 117.745 NE :: 83.483 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.L64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.63 C 0.33 A 0.02 R 0.01 C Shift Assignments>> C :: 178.147 CA :: 56.355 CB :: 41.685 CG :: 26.496 CD1 :: 24.823 CD2 :: 22.790 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 :: 7.282 HA :: 4.150 HB2 :: 1.770 HB3 :: 1.570 HG :: 1.754 HD11 :: 0.930 HD12 :: 0.930 HD13 :: 0.930 HD21 :: 0.859 HD22 :: 0.859 HD23 :: 0.859 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 :: 118.350 Ave N Shift Values>> N :: 121.86(3.9) 1.S65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.296 CA :: 58.596 CB :: 63.118 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.607 HA :: 4.367 HB2 :: 3.860 HB3 :: 3.803 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 :: 113.107 Ave N Shift Values>> N :: 116.28(3.52) 1.R66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.55 C 0.42 G 0.01 C Shift Assignments>> C :: 175.267 CA :: 55.749 CB :: 30.619 CG :: 27.015 CD :: 42.323 CZ :: 158.733 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 :: 7.581 HA :: 4.237 HB2 :: 1.466 HB3 :: 1.784 HG2 :: 1.397 HG3 :: 1.397 HD2 :: 2.572 HD3 :: 2.472 HE :: 7.041 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 :: 121.368 NE :: 84.720 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.A67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.89 M 0.08 C 0.01 C Shift Assignments>> C :: 176.031 CA :: 52.006 CB :: 19.113 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.921 HA :: 4.317 HB1 :: 1.360 HB2 :: 1.360 HB3 :: 1.360 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 124.676 Ave N Shift Values>> N :: 123.23(3.54) 1.D68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.72 C 0.25 G 0.01 HN Overlap>> 1.N21 1.N21 C Shift Assignments>> C :: 180.727 CA :: 55.536 CB :: 41.915 CG :: 181.247 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 :: 7.853 HA :: 4.323 HB2 :: 2.616 HB3 :: 2.525 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 :: 125.202 Ave N Shift Values>> N :: 120.65(3.86) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 65 #Clerical: 0 #Suspicious: 2 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 68 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 68 #Suspicious: 0 C Shift Results: #Consistent: 308 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 456 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 1 N Shift Results: #Consistent: 71 #Duplicate: 0 #Unknown: 0 #Suspicious: 1 #Anomalous: 0 Error Summary: 1.Q26 HB2 = -0.969(A), Expected = 2.05, Std = 0.2500, ChiSquare = 1.4143e-33 1.Q26 HB3 = 1.025(S), Expected = 2.02, Std = 0.2800, ChiSquare = 3.8004e-04 1.Q26 HG3 = 0.544(S), Expected = 2.29, Std = 0.2900, ChiSquare = 1.7368e-09 1.D29 HB3 = 3.764(S), Expected = 2.66, Std = 0.2800, ChiSquare = 8.0517e-05 1.Q33 N = 106.575(S), Expected = 119.89, Std = 3.6000, ChiSquare = 2.1678e-04