Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.M1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.H4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 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.S8 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S9 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G10 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.R11 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.E12 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.N13 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.L14 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Y15 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.F16 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.Q17 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.E20 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.3 L 0.22 K 0.11 F 0.1 N 0.08 Y 0.07 C 0.05 R 0.01 C Shift Assignments>> C :: 176.724 CA :: 54.565 CB :: 41.190 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>> HA :: 4.563 HB2 :: 2.642 HB3 :: 2.642 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) 1.G22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.83 L 0.1 C 0.02 R 0.01 C Shift Assignments>> C :: 174.109 CA :: 45.276 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 8.210 HA2 :: 3.868 HA3 :: 3.868 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 108.824 Ave N Shift Values>> N :: 109.67(3.87) 1.S23 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Consistent H Shift Assignments>> H :: 8.005 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 :: 112.987 Ave N Shift Values>> N :: 116.28(3.52) 1.Y24 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G25 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.T26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.409 CA :: 61.865 CB :: 69.765 CG2 :: 21.590 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>> HA :: 4.272 HB :: 4.181 HG21 :: 1.141 HG22 :: 1.141 HG23 :: 1.141 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) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.23 K 0.12 F 0.09 N 0.08 Y 0.07 C 0.05 R 0.02 C Shift Assignments>> C :: 175.798 CA :: 54.429 CB :: 41.299 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 :: 8.318 HA :: 4.712 HB2 :: 2.598 HB3 :: 2.522 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 :: 122.453 Ave N Shift Values>> N :: 120.65(3.86) 1.V28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.66 C 0.33 HN Overlap>> 1.D38 1.D38 C Shift Assignments>> C :: 175.117 CA :: 62.165 CB :: 33.754 CG1 :: 21.263 CG2 :: 20.828 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 :: 8.678 HA :: 4.185 HB :: 2.153 HG11 :: 0.844 HG12 :: 0.844 HG13 :: 0.844 HG21 :: 0.887 HG22 :: 0.887 HG23 :: 0.887 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 :: 121.653 Ave N Shift Values>> N :: 121.14(4.54) 1.T29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.91 C 0.08 C Shift Assignments>> C :: 173.592 CA :: 61.934 CB :: 69.275 CG2 :: 20.936 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 :: 8.270 HA :: 4.785 HB :: 3.800 HG21 :: 0.780 HG22 :: 0.780 HG23 :: 0.780 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 :: 122.861 Ave N Shift Values>> N :: 115.42(4.75) 1.R30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.33 K 0.14 G 0.05 L 0.03 C Shift Assignments>> C :: 171.875 CA :: 56.363 CB :: 29.627 CD :: 43.314 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 :: 8.674 HA :: 4.215 HB2 :: 1.865 HB3 :: 1.360 HD2 :: 3.126 HD3 :: 3.126 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 :: 130.046 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.C31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 W 0.13 R 0.13 E 0.11 H 0.11 K 0.11 M 0.09 Q 0.06 V 0.04 C Shift Assignments>> C :: 176.670 CA :: 58.297 CB :: 31.438 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.699 HA :: 4.685 HB2 :: 2.468 HB3 :: 3.328 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 :: 129.467 Ave N Shift Values>> N :: 120.17(4.64) 1.I32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.83 C 0.16 C Shift Assignments>> C :: 175.689 CA :: 64.153 CB :: 38.248 CG1 :: 25.812 CG2 :: 17.559 CD1 :: 15.107 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 :: 8.339 HA :: 4.172 HB :: 1.961 HG12 :: 1.456 HG13 :: 1.456 HG21 :: 0.948 HG22 :: 0.948 HG23 :: 0.948 HD11 :: 0.812 HD12 :: 0.812 HD13 :: 0.812 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 :: 124.411 Ave N Shift Values>> N :: 121.46(4.28) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.18 K 0.14 R 0.12 M 0.12 W 0.11 H 0.1 E 0.09 V 0.05 Q 0.04 C Shift Assignments>> C :: 175.144 CA :: 58.188 CB :: 31.901 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.551 HA :: 4.357 HB2 :: 3.098 HB3 :: 3.431 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 :: 118.895 Ave N Shift Values>> N :: 120.17(4.64) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.07 C 0.03 C Shift Assignments>> C :: 173.891 CA :: 45.916 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.179 HA2 :: 3.840 HA3 :: 3.606 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.002 Ave N Shift Values>> N :: 109.67(3.87) 1.F35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.43 Y 0.41 C 0.15 C Shift Assignments>> C :: 178.277 CA :: 57.180 CB :: 41.272 CD1 :: 132.234 CD2 :: 132.234 Ave C Shift Values>> C :: 175.42(1.99) CA :: 58.08(2.57) CB :: 39.99(2.09) CG :: 138.41(2.04) CD1 :: 131.58(1.18) CD2 :: 131.63(1.12) CE1 :: 130.71(1.3) CE2 :: 130.76(1.13) CZ :: 129.21(1.43) H Shift Assignments>> H :: 9.044 HA :: 5.116 HB2 :: 3.541 HB3 :: 3.399 HD1 :: 7.392 HD2 :: 7.392 Ave H Shift Values>> H :: 8.36(0.72) HA :: 4.63(0.57) HB2 :: 3(0.37) HB3 :: 2.93(0.4) HD1 :: 7.06(0.31) HD2 :: 7.06(0.31) HE1 :: 7.08(0.31) HE2 :: 7.08(0.32) HZ :: 7(0.42) N Shift Assignments>> N :: 121.857 Ave N Shift Values>> N :: 120.45(4.18) 1.T36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.86 C 0.13 C Shift Assignments>> C :: 174.245 CA :: 60.789 CB :: 69.071 CG2 :: 21.536 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 :: 8.958 HA :: 4.429 HB :: 4.620 HG21 :: 1.099 HG22 :: 1.099 HG23 :: 1.099 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 :: 108.756 Ave N Shift Values>> N :: 115.42(4.75) 1.H37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 H 0.42 W 0.09 C Shift Assignments>> C :: 173.237 CA :: 55.818 CB :: 31.330 CD2 :: 116.675 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 :: 7.667 HA :: 4.524 HB2 :: 3.000 HB3 :: 3.000 HD2 :: 6.355 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 :: 118.707 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.D38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.37 L 0.2 N 0.17 K 0.07 F 0.06 C 0.05 Y 0.04 R 0.01 HN Overlap>> 1.V28 1.V28 C Shift Assignments>> C :: 177.242 CA :: 52.903 CB :: 41.190 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 :: 8.625 HA :: 5.059 HB2 :: 2.730 HB3 :: 2.444 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 :: 121.670 Ave N Shift Values>> N :: 120.65(3.86) 1.D39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 L 0.27 K 0.1 R 0.08 N 0.07 C 0.04 F 0.04 Y 0.02 G 0.01 C Shift Assignments>> C :: 177.078 CA :: 52.631 CB :: 42.198 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 :: 7.485 HA :: 4.685 HB2 :: 3.098 HB3 :: 2.155 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 :: 125.960 Ave N Shift Values>> N :: 120.65(3.86) 1.G40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.76 L 0.13 C 0.03 R 0.03 F 0.01 C Shift Assignments>> C :: 173.810 CA :: 45.031 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 9.106 HA2 :: 3.978 HA3 :: 3.381 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 110.058 Ave N Shift Values>> N :: 109.67(3.87) 1.Y41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.64 C 0.35 C Shift Assignments>> C :: 174.027 CA :: 57.207 CB :: 39.392 CD1 :: 132.998 CD2 :: 132.998 CE1 :: 119.295 CE2 :: 119.295 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 :: 8.206 HA :: 4.739 HB2 :: 2.844 HB3 :: 2.763 HD1 :: 6.914 HD2 :: 6.914 HE1 :: 6.730 HE2 :: 6.730 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 :: 121.891 Ave N Shift Values>> N :: 120.52(4.2) 1.M42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.4 A 0.13 C Shift Assignments>> C :: 174.436 CA :: 54.156 CB :: 35.742 CG :: 32.078 CE :: 15.584 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 :: 8.733 HA :: 5.566 HB2 :: 1.920 HB3 :: 2.179 HG2 :: 2.306 HG3 :: 2.518 HE1 :: 1.436 HE2 :: 1.436 HE3 :: 1.436 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.41(0.48) HB2 :: 2.03(0.34) HB3 :: 1.99(0.34) HG2 :: 2.42(0.35) HG3 :: 2.39(0.38) HE :: 1.89(0.46) N Shift Assignments>> N :: 122.521 Ave N Shift Values>> N :: 120.09(3.57) 1.I43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.74 I 0.2 G 0.04 C Shift Assignments>> C :: 170.30 CA :: 60.068 CB :: 42.634 CG1 :: 28.196 CG2 :: 15.189 CD1 :: 12.737 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 :: 9.315 HA :: 4.514 HB :: 1.130 HG12 :: 1.268 HG13 :: 0.438 HG21 :: 0.389 HG22 :: 0.389 HG23 :: 0.389 HD11 :: -0.117 HD12 :: -0.117 HD13 :: -0.117 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 :: 121.329 Ave N Shift Values>> N :: 121.46(4.28) 1.C44 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.19 L 0.16 Q 0.14 C 0.12 H 0.09 K 0.08 W 0.08 E 0.06 I 0.02 M 0.01 C Shift Assignments>> C :: 174.218 CA :: 55.954 CB :: 27.576 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 7.594 HA :: 4.344 HB2 :: 1.402(S) HB3 :: -0.094(S) 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 :: 126.726 Ave N Shift Values>> N :: 120.17(4.64) 1.C45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 W 0.15 V 0.13 R 0.09 E 0.09 H 0.07 K 0.06 M 0.04 Q 0.04 I 0.03 P 0.02 C Shift Assignments>> C :: 177.187 CA :: 60.122 CB :: 31.077 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.866 HA :: 4.271 HB2 :: 2.676 HB3 :: 3.239 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 :: 129.654 Ave N Shift Values>> N :: 120.17(4.64) 1.D46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.2 R 0.2 L 0.19 F 0.13 Y 0.09 C 0.06 D 0.06 I 0.01 C Shift Assignments>> C :: 175.934 CA :: 57.480 CB :: 42.511 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 :: 9.532 HA :: 4.338 HB2 :: 2.627 HB3 :: 2.550 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 :: 131.136 Ave N Shift Values>> N :: 120.65(3.86) 1.K47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 K 0.39 R 0.17 C Shift Assignments>> C :: 177.351 CA :: 58.406 CB :: 33.999 CG :: 25.690 CD :: 29.191 CE :: 42.143 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 :: 8.769 HA :: 4.419 HB2 :: 1.712 HB3 :: 2.342 HG2 :: 1.267 HG3 :: 1.267 HD2 :: 1.610 HD3 :: 1.704 HE2 :: 2.914 HE3 :: 2.914 Ave H Shift Values>> H :: 8.19(0.6) HA :: 4.27(0.44) HB2 :: 1.78(0.25) HB3 :: 1.74(0.27) HG2 :: 1.37(0.26) HG3 :: 1.35(0.28) HD2 :: 1.61(0.22) HD3 :: 1.6(0.22) HE2 :: 2.92(0.19) HE3 :: 2.91(0.2) HZ :: 7.42(0.67) N Shift Assignments>> N :: 120.648 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.C48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 W 0.13 R 0.11 V 0.1 K 0.1 E 0.09 H 0.08 M 0.07 Q 0.04 I 0.01 C Shift Assignments>> C :: 176.261 CA :: 59.333 CB :: 31.616 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.454 HA :: 4.859 HB2 :: 3.148 HB3 :: 2.339 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 119.797 Ave N Shift Values>> N :: 120.17(4.64) 1.S49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.510 CA :: 61.539 CB :: 60.040 Ave C Shift Values>> C :: 174.62(1.72) CA :: 58.72(2.07) CB :: 63.8(1.48) H Shift Assignments>> H :: 7.473 HA :: 3.967 HB2 :: 4.399 HB3 :: 4.399 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 :: 113.429 Ave N Shift Values>> N :: 116.28(3.52) 1.V50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.61 C 0.38 C Shift Assignments>> C :: 174.736 CA :: 61.825 CB :: 32.936 CG1 :: 21.890 CG2 :: 19.929 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 :: 7.619 HA :: 4.617 HB :: 2.163 HG11 :: 1.035 HG12 :: 1.035 HG13 :: 1.035 HG21 :: 0.993 HG22 :: 0.993 HG23 :: 0.993 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 :: 116.375 Ave N Shift Values>> N :: 121.14(4.54) 1.W51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.53 C 0.46 C Shift Assignments>> C :: 176.043 CA :: 56.418 CB :: 30.172 CD1 :: 128.085 CE3 :: 120.114 CZ2 :: 115.228 CZ3 :: 121.097 CH2 :: 124.427 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 :: 8.888 HA :: 5.068 HB2 :: 2.998 HB3 :: 2.751 HD1 :: 7.251 HE1 :: 10.263 HE3 :: 7.117 HZ2 :: 7.370 HZ3 :: 6.766 HH2 :: 7.035 Ave H Shift Values>> H :: 8.29(0.79) HA :: 4.68(0.53) HB2 :: 3.19(0.35) HB3 :: 3.12(0.36) HD1 :: 7.14(0.36) HE1 :: 10.08(0.66) HE3 :: 7.31(0.41) HZ2 :: 7.28(0.33) HZ3 :: 6.86(0.4) HH2 :: 6.98(0.39) N Shift Assignments>> N :: 121.823 NE1 :: 130.821 Ave N Shift Values>> N :: 121.68(4.18) NE1 :: 129.32(2.11) 1.Q52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.46 C 0.36 E 0.09 Q 0.07 C Shift Assignments>> C :: 174.599 CA :: 54.102 CB :: 32.779 CG :: 35.006 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 :: 9.266 HA :: 4.406 HB2 :: 2.514 HB3 :: 1.701 HG2 :: 2.037 HG3 :: 2.457 HE21 :: 8.270 HE22 :: 8.002 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 :: 116.664 NE2 :: 113.659 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.35 C 0.33 W 0.31 C Shift Assignments>> C :: 176.534 CA :: 57.589 CB :: 30.335 CD2 :: 118.367 CE1 :: 137.966 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 :: 9.159 HA :: 4.931 HB2 :: 3.740 HB3 :: 4.145 HD2 :: 7.221 HE1 :: 6.916 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 :: 122.436 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.81 C 0.18 C Shift Assignments>> C :: 177.323 CA :: 66.660 CB :: 37.840 CG1 :: 30.907 CG2 :: 16.932 CD1 :: 13.990 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 :: 8.850 HA :: 3.272 HB :: 1.756 HG12 :: 1.336 HG13 :: 0.726 HG21 :: 0.669 HG22 :: 0.669 HG23 :: 0.669 HD11 :: 0.690 HD12 :: 0.690 HD13 :: 0.690 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.794 Ave N Shift Values>> N :: 121.46(4.28) 1.D55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.17 L 0.17 D 0.14 K 0.14 C 0.09 I 0.02 N 0.02 R 0.01 C Shift Assignments>> C :: 180.347 CA :: 56.935 CB :: 40.972 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 :: 9.953 HA :: 4.426 HB2 :: 2.642 HB3 :: 2.247 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 :: 118.043 Ave N Shift Values>> N :: 120.65(3.86) 1.C56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.45 V 0.36 C 0.12 I 0.02 W 0.01 C Shift Assignments>> C :: 176.179 CA :: 63.935 CB :: 31.561 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 6.866 HA :: 3.766 HB2 :: 3.101 HB3 :: 2.822 Ave H Shift Values>> H :: 8.39(0.67) HA :: 4.66(0.55) HB2 :: 2.96(0.44) HB3 :: 2.89(0.46) HG :: 1.98(1.38) N Shift Assignments>> N :: 119.695 Ave N Shift Values>> N :: 120.17(4.64) 1.M57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 A 0.32 M 0.2 I 0.01 C Shift Assignments>> C :: 177.623 CA :: 53.012 CB :: 28.965 CE :: 15.584 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 :: 7.164 HA :: 4.733 HB2 :: 2.424 HB3 :: 1.653 HE1 :: 1.436 HE2 :: 1.436 HE3 :: 1.436 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 :: 111.778 Ave N Shift Values>> N :: 120.09(3.57) 1.G58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.88 L 0.06 C 0.04 C Shift Assignments>> C :: 174.409 CA :: 46.311 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> H :: 7.579 HA2 :: 3.956 HA3 :: 3.785 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) N Shift Assignments>> N :: 107.054 Ave N Shift Values>> N :: 109.67(3.87) 1.I59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.57 C 0.41 C Shift Assignments>> C :: 174.055 CA :: 59.237 CB :: 38.930 CG1 :: 27.719 CG2 :: 18.022 CD1 :: 13.173 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 :: 7.360 HA :: 3.960 HB :: 1.674 HG12 :: 1.294 HG13 :: 1.152 HG21 :: 0.780 HG22 :: 0.780 HG23 :: 0.780 HD11 :: 0.759 HD12 :: 0.759 HD13 :: 0.759 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 :: 121.567 Ave N Shift Values>> N :: 121.46(4.28) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 D 0.24 R 0.16 K 0.1 F 0.05 C 0.04 N 0.03 Y 0.03 G 0.01 C Shift Assignments>> C :: 177.133 CA :: 53.666 CB :: 42.607 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 :: 8.509 HA :: 4.377 HB2 :: 2.737 HB3 :: 2.601 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 :: 127.807 Ave N Shift Values>> N :: 120.65(3.86) 1.R61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 R 0.41 G 0.09 K 0.03 C Shift Assignments>> C :: 177.269 CA :: 59.033 CB :: 30.975 CG :: 27.460 CD :: 43.641 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 :: 8.463 HA :: 3.673 HB2 :: 1.719 HB3 :: 1.591 HG2 :: 1.661 HG3 :: 1.284 HD2 :: 2.706 HD3 :: 2.440 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 :: 124.938 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.Q62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.29 K 0.24 C 0.23 E 0.15 M 0.03 R 0.02 C Shift Assignments>> C :: 175.471 CA :: 55.845 CB :: 29.136 CG :: 34.516 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 :: 8.545 HA :: 4.126 HB2 :: 1.831 HB3 :: 1.724 HG2 :: 2.213 HG3 :: 2.104 HE21 :: 7.521 HE22 :: 6.745 Ave H Shift Values>> H :: 8.22(0.59) HA :: 4.27(0.44) HB2 :: 2.05(0.25) HB3 :: 2.02(0.28) HG2 :: 2.32(0.27) HG3 :: 2.29(0.29) HE21 :: 7.24(0.45) HE22 :: 7.02(0.44) N Shift Assignments>> N :: 114.298 NE2 :: 112.263 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.H63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 R 0.16 C 0.13 M 0.12 W 0.11 Q 0.11 E 0.09 K 0.07 C Shift Assignments>> C :: 173.755 CA :: 54.265 CB :: 30.715 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 :: 7.872 HA :: 4.719 HB2 :: 3.079 HB3 :: 2.644 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 :: 120.597 Ave N Shift Values>> N :: 119.69(4) ND1 :: 195.02(18.51) NE2 :: 182.41(14.4) 1.I64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.56 C 0.43 C Shift Assignments>> CA :: 59.359 CB :: 37.757 CG1 :: 27.950 CG2 :: 16.932 CD1 :: 12.683 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 :: 8.289 HA :: 3.965 HB :: 1.720 HG12 :: 1.595 HG13 :: 0.998 HG21 :: 0.865 HG22 :: 0.865 HG23 :: 0.865 HD11 :: 0.794 HD12 :: 0.794 HD13 :: 0.794 Ave H Shift Values>> H :: 8.28(0.68) HA :: 4.18(0.56) HB :: 1.78(0.29) HG2 :: 0.77(0.27) HG12 :: 1.28(0.4) HG13 :: 1.19(0.41) HD1 :: 0.68(0.29) N Shift Assignments>> N :: 126.352 Ave N Shift Values>> N :: 121.46(4.28) 1.P65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.68 C 0.31 C Shift Assignments>> C :: 175.853 CA :: 62.682 CB :: 32.637 CG :: 27.147 CD :: 50.956 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 :: 4.528 HB2 :: 2.331 HB3 :: 2.331 HG2 :: 2.074 HG3 :: 2.215 HD2 :: 3.483 HD3 :: 3.884 Ave H Shift Values>> HA :: 4.4(0.33) HB2 :: 2.08(0.35) HB3 :: 2(0.36) HG2 :: 1.93(0.31) HG3 :: 1.9(0.33) HD2 :: 3.65(0.35) HD3 :: 3.61(0.39) 1.D66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.21 L 0.2 F 0.15 K 0.14 Y 0.12 C 0.07 N 0.04 R 0.01 I 0.01 C Shift Assignments>> C :: 176.152 CA :: 55.900 CB :: 41.081 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 :: 8.425 HA :: 4.358 HB2 :: 2.655 HB3 :: 2.655 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 :: 118.690 Ave N Shift Values>> N :: 120.65(3.86) 1.T67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.83 C 0.16 C Shift Assignments>> C :: 172.448 CA :: 60.190 CB :: 70.882 CG2 :: 21.127 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 :: 7.523 HA :: 4.544 HB :: 3.984 HG21 :: 1.046 HG22 :: 1.046 HG23 :: 1.046 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 :: 111.199 Ave N Shift Values>> N :: 115.42(4.75) 1.Y68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.69 C 0.3 C Shift Assignments>> C :: 171.821 CA :: 59.114 CB :: 40.863 CD1 :: 133.107 CD2 :: 133.107 CE1 :: 116.675 CE2 :: 116.675 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 :: 8.734 HA :: 4.297 HB2 :: 2.714 HB3 :: 2.596 HD1 :: 6.910 HD2 :: 6.910 HE1 :: 6.355 HE2 :: 6.355 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 :: 125.228 Ave N Shift Values>> N :: 120.52(4.2) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 C 0.19 L 0.14 C Shift Assignments>> C :: 176.751 CA :: 52.072 CB :: 46.460 CG :: 27.365 CD1 :: 25.785 CD2 :: 25.867 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 :: 6.569 HA :: 5.472 HB2 :: 1.370 HB3 :: 1.013 HG :: 1.459 HD11 :: 0.726 HD12 :: 0.726 HD13 :: 0.726 HD21 :: 0.914 HD22 :: 0.914 HD23 :: 0.914 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 126.045 Ave N Shift Values>> N :: 121.86(3.9) 1.C70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.16 W 0.16 E 0.14 R 0.13 H 0.12 Q 0.09 K 0.05 M 0.05 V 0.02 I 0.02 C Shift Assignments>> C :: 173.673 CA :: 58.406 CB :: 30.403 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 9.530 HA :: 4.542 HB2 :: 2.513 HB3 :: 3.326 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 :: 123.968 Ave N Shift Values>> N :: 120.17(4.64) 1.E71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.27 Q 0.16 K 0.16 I 0.05 R 0.02 C Shift Assignments>> C :: 176.179 CA :: 56.826 CB :: 28.210 CG :: 35.496 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 :: 9.993 HA :: 4.256 HB2 :: 2.148 HB3 :: 1.668 HG2 :: 2.383 HG3 :: 2.107 Ave H Shift Values>> H :: 8.33(0.59) HA :: 4.25(0.41) HB2 :: 2.02(0.21) HB3 :: 1.99(0.23) HG2 :: 2.27(0.21) HG3 :: 2.25(0.22) N Shift Assignments>> N :: 122.776 Ave N Shift Values>> N :: 120.67(3.48) 1.R72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.42 R 0.42 K 0.08 G 0.05 C Shift Assignments>> C :: 177.814 CA :: 58.297 CB :: 30.424 CG :: 27.896 CD :: 43.314 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 :: 8.420 HA :: 4.239 HB2 :: 1.805 HB3 :: 1.732 HG2 :: 1.578 HG3 :: 1.482 HD2 :: 2.970 HD3 :: 2.970 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 :: 123.900 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.C73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.28 V 0.25 C 0.19 I 0.17 W 0.05 C Shift Assignments>> C :: 176.179 CA :: 63.582 CB :: 30.240 Ave C Shift Values>> C :: 174.95(2.07) CA :: 58.3(3.33) CB :: 32.49(6.01) H Shift Assignments>> H :: 8.246 HA :: 3.820 HB2 :: 2.635 HB3 :: 2.734 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 :: 124.615 Ave N Shift Values>> N :: 120.17(4.64) 1.Q74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.3 M 0.27 C 0.24 K 0.11 E 0.06 C Shift Assignments>> CA :: 53.257 CB :: 30.525 CG :: 34.080 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 :: 8.263 HA :: 4.395 HB2 :: 1.531 HB3 :: 1.639 HG2 :: 2.084 HG3 :: 1.976 HE21 :: 7.367 HE22 :: 6.681 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 :: 120.171 NE2 :: 112.127 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.P75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.17 C Shift Assignments>> C :: 176.316 CA :: 64.126 CB :: 31.928 CG :: 27.311 CD :: 49.988 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 :: 4.620 HB2 :: 2.199 HB3 :: 1.716 HG2 :: 1.791 HG3 :: 1.948 HD2 :: 3.389 HD3 :: 3.150 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.R76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 G 0.31 R 0.24 K 0.02 L 0.01 C Shift Assignments>> CA :: 54.524 CB :: 30.389 CG :: 25.322 CD :: 44.200 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 :: 7.612 HA :: 4.494 HB2 :: 1.948 HB3 :: 1.732 HG2 :: 1.642 HG3 :: 1.192 HD2 :: 3.113 HD3 :: 2.964 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 :: 117.839 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.N77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 D 0.17 Y 0.1 C 0.1 F 0.1 L 0.05 E 0.01 C Shift Assignments>> C :: 174.572 CA :: 54.021 CB :: 38.779 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>> HA :: 4.691 HB2 :: 2.730 HB3 :: 2.678 HD21 :: 6.900 HD22 :: 6.900 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>> ND2 :: 113.285 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.L78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.5 C 0.3 L 0.16 A 0.02 C Shift Assignments>> CA :: 53.706 CB :: 46.365 CG :: 27.283 CD1 :: 27.229 CD2 :: 24.096 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 :: 8.216 HA :: 4.608 HB2 :: 1.559 HB3 :: 1.388 HG :: 1.584 HD11 :: 0.932 HD12 :: 0.932 HD13 :: 0.932 HD21 :: 0.936 HD22 :: 0.936 HD23 :: 0.936 Ave H Shift Values>> H :: 8.23(0.65) HA :: 4.32(0.47) HB2 :: 1.61(0.34) HB3 :: 1.52(0.36) HG :: 1.51(0.33) HD1 :: 0.75(0.28) HD2 :: 0.73(0.29) N Shift Assignments>> N :: 125.841 Ave N Shift Values>> N :: 121.86(3.9) 1.D79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> D 0.36 N 0.26 L 0.15 F 0.06 C 0.05 Y 0.05 K 0.02 C Shift Assignments>> C :: 176.602 CA :: 52.903 CB :: 40.605 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>> HA :: 4.739 HB2 :: 2.500 HB3 :: 2.870 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) 1.K80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 K 0.41 R 0.11 C Shift Assignments>> C :: 177.432 CA :: 59.822 CB :: 32.473 CG :: 25.418 CD :: 29.640 CE :: 42.088 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 :: 8.530 HA :: 3.888 HB2 :: 1.839 HB3 :: 1.839 HG2 :: 1.529 HG3 :: 1.314 HD2 :: 1.691 HD3 :: 1.691 HE2 :: 2.959 HE3 :: 2.959 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 :: 127.654 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.E81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 I 0.3 E 0.26 K 0.04 Q 0.01 C Shift Assignments>> C :: 179.040 CA :: 59.877 CB :: 28.892 CG :: 36.709 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 :: 8.239 HA :: 3.963 HB2 :: 2.114 HB3 :: 2.032 HG2 :: 2.298 HG3 :: 2.298 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 :: 119.456 Ave N Shift Values>> N :: 120.67(3.48) 1.R82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.45 C 0.44 G 0.06 K 0.03 C Shift Assignments>> C :: 178.086 CA :: 58.760 CB :: 29.980 CG :: 27.284 CD :: 43.314 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 :: 7.811 HA :: 3.911 HB2 :: 1.819 HB3 :: 1.604 HG2 :: 1.655 HG3 :: 1.439 HD2 :: 3.224 HD3 :: 3.143 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 :: 118.929 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.A83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.29 I 0.06 C 0.03 C Shift Assignments>> C :: 178.086 CA :: 55.818 CB :: 18.308 Ave C Shift Values>> C :: 177.74(2.13) CA :: 53.14(1.98) CB :: 19.01(1.83) H Shift Assignments>> H :: 7.099 HA :: 4.141 HB1 :: 1.937 HB2 :: 1.937 HB3 :: 1.937 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.44) HB :: 1.35(0.26) N Shift Assignments>> N :: 122.283 Ave N Shift Values>> N :: 123.23(3.54) 1.V84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 178.359 CA :: 67.272 CB :: 32.283 CG1 :: 21.345 CG2 :: 22.516 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 :: 8.217 HA :: 3.713 HB :: 2.148 HG11 :: 1.021 HG12 :: 1.021 HG13 :: 1.021 HG21 :: 1.196 HG22 :: 1.196 HG23 :: 1.196 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 :: 116.971 Ave N Shift Values>> N :: 121.14(4.54) 1.L85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.55 C 0.42 R 0.01 HN Overlap>> 1.R91 1.R91 C Shift Assignments>> C :: 179.775 CA :: 58.351 CB :: 41.789 CG :: 27.093 CD1 :: 24.750 CD2 :: 23.742 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 :: 7.848 HA :: 3.973 HB2 :: 1.757 HB3 :: 1.573 HG :: 1.745 HD11 :: 0.872 HD12 :: 0.872 HD13 :: 0.872 HD21 :: 0.857 HD22 :: 0.857 HD23 :: 0.857 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 :: 117.703 Ave N Shift Values>> N :: 121.86(3.9) 1.L86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 L 0.35 K 0.09 R 0.01 C Shift Assignments>> C :: 180.320 CA :: 58.297 CB :: 41.326 CD1 :: 26.330 CD2 :: 25.867 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 :: 8.262 HA :: 4.052 HB2 :: 1.783 HB3 :: 1.783 HD11 :: 0.813 HD12 :: 0.813 HD13 :: 0.813 HD21 :: 0.806 HD22 :: 0.806 HD23 :: 0.806 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 :: 120.001 Ave N Shift Values>> N :: 121.86(3.9) 1.Q87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.28 C 0.28 Q 0.21 R 0.14 M 0.05 C Shift Assignments>> C :: 178.822 CA :: 57.425 CB :: 28.502 CG :: 32.663 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 :: 8.266 HA :: 4.174 HB2 :: 1.960 HB3 :: 1.750 HG2 :: 2.626 HG3 :: 3.141 HE21 :: 6.937 HE22 :: 6.937 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 :: 118.980 NE2 :: 110.595 Ave N Shift Values>> N :: 119.89(3.6) NE2 :: 111.87(1.72) 1.R88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 R 0.28 G 0.2 K 0.01 C Shift Assignments>> C :: 179.312 CA :: 60.204 CB :: 30.008 CG :: 28.019 CD :: 44.023 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 :: 8.794 HA :: 3.602 HB2 :: 2.028 HB3 :: 1.883 HG2 :: 1.676 HG3 :: 2.022 HD2 :: 3.185 HD3 :: 3.185 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 :: 121.636 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.R89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 R 0.43 G 0.07 K 0.03 L 0.01 C Shift Assignments>> C :: 179.067 CA :: 58.787 CB :: 29.559 CG :: 27.270 CD :: 43.423 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 :: 7.542 HA :: 4.017 HB2 :: 1.846 HB3 :: 1.846 HG2 :: 1.711 HG3 :: 1.601 HD2 :: 3.124 HD3 :: 3.124 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 :: 117.550 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.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.26 V 0.21 W 0.11 K 0.09 R 0.07 H 0.05 E 0.05 M 0.05 P 0.03 Q 0.02 C Shift Assignments>> C :: 179.258 CA :: 60.204 CB :: 32.092 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 :: 7.616 HA :: 3.970 HB2 :: 1.886 HB3 :: 1.620 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 :: 118.435 Ave N Shift Values>> N :: 121.05(3.77) NZ :: 33.81(2.81) 1.R91 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.43 C 0.41 K 0.12 G 0.02 HN Overlap>> 1.L85 1.L85 C Shift Assignments>> C :: 178.113 CA :: 57.752 CB :: 30.117 CG :: 26.711 CD :: 42.810 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 :: 7.892 HA :: 3.725 HB2 :: 1.695 HB3 :: 1.413 HG2 :: 1.149 HG3 :: 0.990 HD2 :: 2.409 HD3 :: 2.119(S) 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 :: 117.754 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.E92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.34 K 0.09 I 0.08 Q 0.05 M 0.03 C Shift Assignments>> C :: 177.187 CA :: 58.079 CB :: 29.558 CG :: 36.205 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 :: 7.655 HA :: 4.011 HB2 :: 1.988 HB3 :: 1.988 HG2 :: 2.359 HG3 :: 2.213 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 :: 119.082 Ave N Shift Values>> N :: 120.67(3.48) 1.N93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.45 D 0.19 C 0.09 F 0.08 Y 0.08 L 0.05 C Shift Assignments>> C :: 175.417 CA :: 53.612 CB :: 38.956 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 :: 7.736 HA :: 4.651 HB2 :: 2.853 HB3 :: 2.662 HD21 :: 7.508 HD22 :: 6.815 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 :: 116.426 ND2 :: 112.623 Ave N Shift Values>> N :: 118.93(4.03) ND2 :: 112.75(2.23) 1.M94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.42 C 0.34 Q 0.18 E 0.02 K 0.01 C Shift Assignments>> CA :: 56.240 CB :: 33.318 CG :: 32.091 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 :: 7.750 HA :: 4.349 HB2 :: 2.040 HB3 :: 1.891 HG2 :: 2.535 HG3 :: 2.440 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 :: 119.507 Ave N Shift Values>> N :: 120.09(3.57) 1.S95 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.D96 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> G 0.86 L 0.08 C 0.02 C Shift Assignments>> C :: 173.946 CA :: 45.494 Ave C Shift Values>> C :: 173.87(1.88) CA :: 45.35(1.34) H Shift Assignments>> HA2 :: 3.888 HA3 :: 3.888 Ave H Shift Values>> H :: 8.33(0.65) HA2 :: 3.97(0.37) HA3 :: 3.9(0.37) 1.D98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.23 K 0.12 F 0.09 N 0.08 Y 0.06 C 0.05 R 0.02 C Shift Assignments>> CA :: 54.387 CB :: 41.312 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 :: 8.191 HA :: 4.642 HB2 :: 2.706 HB3 :: 2.619 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 :: 120.563 Ave N Shift Values>> N :: 120.65(3.86) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 96 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 73 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 25 Shift Relative Order (SRO) Results: #Consistent: 98 #Suspicious: 0 C Shift Results: #Consistent: 298 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 469 #Duplicate: 0 #Unknown: 0 #Suspicious: 3 #Anomalous: 0 N Shift Results: #Consistent: 74 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.C44 HB2 = 1.402(S), Expected = 2.96, Std = 0.4400, ChiSquare = 3.9875e-04 1.C44 HB3 = -0.094(S), Expected = 2.89, Std = 0.4600, ChiSquare = 8.7588e-11 1.R91 HD3 = 2.119(S), Expected = 3.10, Std = 0.2600, ChiSquare = 1.6125e-04