Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.G1 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S2 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S3 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G4 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S5 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S6 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G7 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.P8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.612 CA :: 63.172 CB :: 32.054 CG :: 27.068 CD :: 49.700 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.373 HB2 :: 1.710 HB3 :: 2.163 HG2 :: 1.942 HG3 :: 1.981 HD2 :: 3.611 HD3 :: 3.611 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.N9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 D 0.26 F 0.08 L 0.05 E 0.01 C Shift Assignments>> C :: 174.674 CA :: 53.065 CB :: 38.928 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.446 HA :: 4.662 HB2 :: 2.667 HB3 :: 2.732 HD21 :: 6.895 HD22 :: 7.531 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 118.477 ND2 :: 113.034 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.F10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 175.428 CA :: 57.517 CB :: 39.920 CD1 :: 131.561 CD2 :: 131.561 CE1 :: 129.557 CE2 :: 129.557 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.153 HA :: 4.690 HB2 :: 2.924 HB3 :: 3.099 HD1 :: 7.152 HD2 :: 7.152 HE1 :: 7.270 HE2 :: 7.270 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 120.560 Ave N Shift Values>> N :: 120.69(4.18) 1.S11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.603 CA :: 57.918 CB :: 64.222 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.220 HA :: 4.494 HB2 :: 3.630 HB3 :: 3.737 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 116.667 Ave N Shift Values>> N :: 116.3(3.95) 1.H12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> W 0.5 H 0.49 C Shift Assignments>> C :: 173.926 CA :: 56.148 CB :: 31.057 CD2 :: 120.323 CE1 :: 137.889 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.343 HA :: 4.565 HB2 :: 2.965 HB3 :: 2.800 HD2 :: 6.784 HE1 :: 7.817 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) 1.W13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.93 H 0.06 HN Overlap>> 1.R114 1.R114 C Shift Assignments>> C :: 177.402 CA :: 56.856 CB :: 31.617 CD1 :: 127.115 CE3 :: 120.129 CZ2 :: 114.579 CZ3 :: 123.187 CH2 :: 125.064 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.309 HA :: 4.850 HB2 :: 3.000 HB3 :: 3.267 HD1 :: 7.277 HE1 :: 10.185 HE3 :: 7.303 HZ2 :: 7.574 HZ3 :: 7.384 HH2 :: 7.481 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 121.891 NE1 :: 128.269 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.G14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.45 L 0.25 R 0.22 F 0.02 D 0.02 C Shift Assignments>> C :: 177.429 CA :: 44.369 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.195 HA2 :: 4.047 HA3 :: 4.383 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.335 Ave N Shift Values>> N :: 109.91(4.29) 1.P15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.98 G 0.01 C Shift Assignments>> CA :: 61.190 CB :: 30.778 CG :: 27.380 CD :: 49.229 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.816 HB2 :: 2.377 HB3 :: 1.930 HG2 :: 2.081 HG3 :: 2.114 HD2 :: 3.652 HD3 :: 3.706 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.P16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.629 CA :: 62.675 CB :: 31.921 CG :: 27.682 CD :: 50.352 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.721 HB2 :: 1.746 HB3 :: 1.890 HG2 :: 2.070 HG3 :: 1.762 HD2 :: 3.648 HD3 :: 3.873 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.59 K 0.22 G 0.18 C Shift Assignments>> C :: 173.856 CA :: 54.346 CB :: 32.832 CG :: 27.031 CD :: 43.442 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.420 HA :: 4.744 HB2 :: 1.730 HB3 :: 1.730 HG2 :: 1.626 HG3 :: 1.626 HD2 :: 3.241 HD3 :: 3.241 HE :: 7.002 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 123.068 NE :: 84.593 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.I18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.735 CA :: 60.982 CB :: 39.153 CG1 :: 28.375 CG2 :: 17.798 CD1 :: 13.682 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.386 HA :: 4.740 HB :: 1.676 HG12 :: 0.959 HG13 :: 1.582 HG21 :: 0.798 HG22 :: 0.798 HG23 :: 0.798 HD11 :: 0.844 HD12 :: 0.844 HD13 :: 0.844 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.288 Ave N Shift Values>> N :: 121.6(4.72) 1.V19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 173.874 CA :: 61.913 CB :: 35.260 CG1 :: 20.924 CG2 :: 20.998 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.474 HA :: 4.288 HB :: 1.970 HG11 :: 0.889 HG12 :: 0.889 HG13 :: 0.889 HG21 :: 0.834 HG22 :: 0.834 HG23 :: 0.834 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 130.069 Ave N Shift Values>> N :: 121.02(4.96) 1.E20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.91 I 0.05 K 0.02 Q 0.01 C Shift Assignments>> C :: 175.629 CA :: 54.991 CB :: 31.930 CG :: 37.191 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.656 HA :: 4.979 HB2 :: 1.927 HB3 :: 1.683 HG2 :: 2.056 HG3 :: 1.879 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 127.593 Ave N Shift Values>> N :: 120.68(3.68) 1.I21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.506 CA :: 60.192 CB :: 40.619 CG1 :: 27.245 CG2 :: 18.446 CD1 :: 14.414 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.015 HA :: 4.379 HB :: 1.724 HG12 :: 0.964 HG13 :: 1.565 HG21 :: 0.711 HG22 :: 0.711 HG23 :: 0.711 HD11 :: 0.673 HD12 :: 0.673 HD13 :: 0.673 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 123.278 Ave N Shift Values>> N :: 121.6(4.72) 1.F22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.99 C Shift Assignments>> C :: 175.717 CA :: 58.114 CB :: 39.273 CD1 :: 131.682 CD2 :: 131.682 CE1 :: 131.432 CE2 :: 131.432 CZ :: 131.159 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.902 HA :: 4.635 HB2 :: 2.946 HB3 :: 3.055 HD1 :: 7.276 HD2 :: 7.276 HE1 :: 7.251 HE2 :: 7.251 HZ :: 7.305 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 127.714 Ave N Shift Values>> N :: 120.69(4.18) 1.R23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.62 G 0.24 K 0.13 HN Overlap>> 1.F53 1.F53 C Shift Assignments>> C :: 175.867 CA :: 55.894 CB :: 31.556 CG :: 27.805 CD :: 43.986 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.972 HA :: 4.254 HB2 :: 1.542 HB3 :: 1.713 HG2 :: 1.711 HG3 :: 1.542 HD2 :: 3.031 HD3 :: 3.146 HE :: 7.083 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 122.681 NE :: 85.051 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.72 K 0.14 Q 0.09 I 0.02 HN Overlap>> 1.L43 1.L43 C Shift Assignments>> C :: 174.428 CA :: 53.712 CB :: 30.421 CG :: 36.291 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.353 HA :: 4.703 HB2 :: 2.084 HB3 :: 1.695 HG2 :: 2.315 HG3 :: 2.315 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 123.004 Ave N Shift Values>> N :: 120.68(3.68) 1.P25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 177.314 CA :: 64.025 CB :: 31.994 CG :: 27.649 CD :: 50.565 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.243 HB2 :: 1.877 HB3 :: 2.280 HG2 :: 2.010 HG3 :: 2.110 HD2 :: 3.706 HD3 :: 3.816 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.N26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.46 F 0.16 D 0.14 E 0.14 L 0.03 I 0.02 K 0.01 C Shift Assignments>> C :: 174.032 CA :: 54.718 CB :: 37.846 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.744 HA :: 4.376 HB2 :: 2.995 HB3 :: 2.995 HD21 :: 6.956 HD22 :: 7.625 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 113.970 ND2 :: 114.169 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.V27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.699 CA :: 60.892 CB :: 34.558 CG1 :: 20.620 CG2 :: 21.251 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.514 HA :: 4.410 HB :: 2.105 HG11 :: 0.878 HG12 :: 0.878 HG13 :: 0.878 HG21 :: 0.996 HG22 :: 0.996 HG23 :: 0.996 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.559 Ave N Shift Values>> N :: 121.02(4.96) 1.S28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S32 1.S32 C Shift Assignments>> C :: 175.488 CA :: 58.191 CB :: 63.562 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.532 HA :: 4.478 HB2 :: 4.035 HB3 :: 3.926 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 120.610 Ave N Shift Values>> N :: 116.3(3.95) 1.L29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.65 R 0.2 G 0.12 C Shift Assignments>> C :: 177.314 CA :: 58.209 CB :: 43.325 CG :: 27.233 CD1 :: 25.048 CD2 :: 25.423 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.661 HA :: 4.005 HB2 :: 1.857 HB3 :: 1.679 HG :: 1.825 HD11 :: 0.957 HD12 :: 0.957 HD13 :: 0.957 HD21 :: 1.005 HD22 :: 1.005 HD23 :: 1.005 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.492 Ave N Shift Values>> N :: 121.98(4.07) 1.G30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.13 R 0.06 F 0.01 C Shift Assignments>> C :: 174.277 CA :: 45.063 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.012 HA2 :: 4.857 HA3 :: 3.593 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 99.730 Ave N Shift Values>> N :: 109.91(4.29) 1.I31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.96 A 0.02 G 0.01 C Shift Assignments>> C :: 174.909 CA :: 59.051 CB :: 41.629 CG1 :: 27.093 CG2 :: 17.911 CD1 :: 14.684 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.242 HA :: 4.991 HB :: 1.565 HG12 :: 1.364 HG13 :: 0.718 HG21 :: 0.712 HG22 :: 0.712 HG23 :: 0.712 HD11 :: 0.500 HD12 :: 0.500 HD13 :: 0.500 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 114.613 Ave N Shift Values>> N :: 121.6(4.72) 1.S32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.S28 1.S28 C Shift Assignments>> C :: 174.558 CA :: 56.311 CB :: 65.231 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.611 HA :: 5.049 HB2 :: 3.886 HB3 :: 3.939 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 120.673 Ave N Shift Values>> N :: 116.3(3.95) 1.I33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.87 G 0.1 A 0.02 C Shift Assignments>> C :: 174.786 CA :: 59.686 CB :: 42.314 CG1 :: 25.339 CG2 :: 18.883 CD1 :: 15.011 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.987 HA :: 5.406 HB :: 1.894 HG12 :: 1.021 HG13 :: 1.338 HG21 :: 0.641 HG22 :: 0.641 HG23 :: 0.641 HD11 :: 0.559 HD12 :: 0.559 HD13 :: 0.559 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.057 Ave N Shift Values>> N :: 121.6(4.72) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.97 I 0.01 C Shift Assignments>> C :: 173.593 CA :: 60.440 CB :: 35.926 CG1 :: 20.882 CG2 :: 20.314 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.253 HA :: 4.640 HB :: 2.172 HG11 :: 0.957 HG12 :: 0.957 HG13 :: 0.957 HG21 :: 1.039 HG22 :: 1.039 HG23 :: 1.039 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 118.353 Ave N Shift Values>> N :: 121.02(4.96) 1.G35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 L 0.24 R 0.2 F 0.02 D 0.02 C Shift Assignments>> C :: 174.541 CA :: 44.430 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.609 HA2 :: 4.542 HA3 :: 4.572 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.730 Ave N Shift Values>> N :: 109.91(4.29) 1.G36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.87 L 0.08 R 0.02 C Shift Assignments>> C :: 174.348 CA :: 45.580 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.356 HA2 :: 3.958 HA3 :: 4.228 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.167 Ave N Shift Values>> N :: 109.91(4.29) 1.Q37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.39 K 0.34 E 0.19 R 0.05 C Shift Assignments>> CA :: 56.083 CB :: 29.644 CG :: 33.831 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.471 HA :: 4.408 HB2 :: 1.920 HB3 :: 2.100 HG2 :: 2.309 HG3 :: 2.269 HE21 :: 6.866 HE22 :: 7.483 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.974 NE2 :: 112.558 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.T38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 174.190 CA :: 61.929 CB :: 69.698 CG2 :: 21.685 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.132 HA :: 4.389 HB :: 4.186 HG21 :: 1.189 HG22 :: 1.189 HG23 :: 1.189 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 114.564 Ave N Shift Values>> N :: 115.7(5.05) 1.V39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.980 CA :: 62.820 CB :: 32.504 CG1 :: 21.125 CG2 :: 21.235 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.132 HA :: 4.064 HB :: 2.046 HG11 :: 0.914 HG12 :: 0.914 HG13 :: 0.914 HG21 :: 0.873 HG22 :: 0.873 HG23 :: 0.873 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.424 Ave N Shift Values>> N :: 121.02(4.96) 1.I40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.043 CA :: 61.363 CB :: 38.627 CG1 :: 27.424 CG2 :: 17.618 CD1 :: 12.933 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.354 HA :: 4.159 HB :: 1.825 HG12 :: 1.475 HG13 :: 1.167 HG21 :: 0.862 HG22 :: 0.862 HG23 :: 0.862 HD11 :: 0.821 HD12 :: 0.821 HD13 :: 0.821 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 124.784 Ave N Shift Values>> N :: 121.6(4.72) 1.K41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.73 R 0.25 G 0.01 C Shift Assignments>> C :: 175.165 CA :: 56.149 CB :: 33.701 CG :: 24.733 CD :: 29.057 CE :: 41.934 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.118 HA :: 4.342 HB2 :: 1.778 HB3 :: 1.737 HG2 :: 1.364 HG3 :: 1.311 HD2 :: 1.611 HD3 :: 1.611 HE2 :: 2.912 HE3 :: 2.912 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.521 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> R 0.63 K 0.26 G 0.09 C Shift Assignments>> C :: 176.173 CA :: 55.682 CB :: 31.326 CG :: 27.595 CD :: 43.293 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.362 HA :: 4.577 HB2 :: 1.701 HB3 :: 1.795 HG2 :: 1.567 HG3 :: 1.567 HD2 :: 3.178 HD3 :: 3.178 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) 1.L43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.79 R 0.11 A 0.05 G 0.02 HN Overlap>> 1.E24 1.E24 C Shift Assignments>> C :: 178.131 CA :: 54.611 CB :: 42.336 CG :: 27.200 CD1 :: 25.199 CD2 :: 22.944 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.444 HA :: 4.420 HB2 :: 1.584 HB3 :: 1.820 HG :: 1.560 HD11 :: 0.859 HD12 :: 0.859 HD13 :: 0.859 HD21 :: 0.805 HD22 :: 0.805 HD23 :: 0.805 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 122.995 Ave N Shift Values>> N :: 121.98(4.07) 1.K44 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Consistent N Shifts: Indeterminable H Shift Assignments>> H :: 8.479 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) 1.N45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.65 D 0.18 F 0.08 E 0.03 L 0.02 C Shift Assignments>> C :: 175.875 CA :: 53.182 CB :: 38.181 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> HA :: 4.642 HB2 :: 2.972 HB3 :: 2.829 HD21 :: 6.956 HD22 :: 7.525 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> ND2 :: 111.599 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.84 L 0.1 R 0.04 C Shift Assignments>> C :: 174.242 CA :: 45.278 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.313 HA2 :: 3.769 HA3 :: 4.157 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.623 Ave N Shift Values>> N :: 109.91(4.29) 1.E47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.73 K 0.1 I 0.09 Q 0.05 HN Overlap>> 1.V78 1.V78 C Shift Assignments>> C :: 175.980 CA :: 56.740 CB :: 30.580 CG :: 36.491 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.123 HA :: 4.275 HB2 :: 2.024 HB3 :: 2.024 HG2 :: 2.222 HG3 :: 2.281 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 120.913 Ave N Shift Values>> N :: 120.68(3.68) 1.E48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.79 K 0.08 I 0.07 Q 0.04 HN Overlap>> 1.K70 1.K70 C Shift Assignments>> C :: 176.033 CA :: 56.262 CB :: 30.940 CG :: 36.599 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 8.630 HA :: 4.445 HB2 :: 1.979 HB3 :: 1.979 HG2 :: 2.376 HG3 :: 2.149 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.014 Ave N Shift Values>> N :: 120.68(3.68) 1.L49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.82 R 0.12 G 0.03 A 0.01 C Shift Assignments>> C :: 176.015 CA :: 54.703 CB :: 42.465 CG :: 27.077 CD1 :: 25.276 CD2 :: 23.814 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.559 HA :: 4.582 HB2 :: 1.640 HB3 :: 1.640 HG :: 1.606 HD11 :: 0.853 HD12 :: 0.853 HD13 :: 0.853 HD21 :: 0.820 HD22 :: 0.820 HD23 :: 0.820 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.740 Ave N Shift Values>> N :: 121.98(4.07) 1.K50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.66 R 0.31 G 0.02 HN Overlap>> 1.V115 1.V115 C Shift Assignments>> C :: 175.804 CA :: 56.024 CB :: 34.446 CG :: 24.811 CD :: 29.195 CE :: 42.227 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.326 HA :: 4.771 HB2 :: 1.941 HB3 :: 1.793 HG2 :: 1.401 HG3 :: 1.451 HD2 :: 1.694 HD3 :: 1.694 HE2 :: 2.980 HE3 :: 2.980 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.813 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.3 G 0.3 L 0.29 D 0.03 F 0.03 K 0.01 C Shift Assignments>> C :: 171.451 CA :: 44.070 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.408 HA2 :: 4.142 HA3 :: 3.695 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.313 Ave N Shift Values>> N :: 109.91(4.29) 1.I52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.66 I 0.33 C Shift Assignments>> C :: 173.909 CA :: 57.295 CB :: 36.417 CG1 :: 26.488 CG2 :: 18.554 CD1 :: 8.696 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.268 HA :: 4.588 HB :: 1.954 HG12 :: 1.105 HG13 :: 1.710 HG21 :: 0.682 HG22 :: 0.682 HG23 :: 0.682 HD11 :: 0.545 HD12 :: 0.545 HD13 :: 0.545 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.063 Ave N Shift Values>> N :: 121.6(4.72) 1.F53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.85 G 0.14 HN Overlap>> 1.R23 1.R23 C Shift Assignments>> C :: 176.050 CA :: 54.941 CB :: 43.007 CD1 :: 132.204 CD2 :: 132.204 CE1 :: 130.672 CE2 :: 130.672 CZ :: 128.985 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 8.899 HA :: 5.593 HB2 :: 2.596 HB3 :: 2.799 HD1 :: 7.139 HD2 :: 7.139 HE1 :: 7.205 HE2 :: 7.205 HZ :: 7.166 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 122.615 Ave N Shift Values>> N :: 120.69(4.18) 1.I54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.489 CA :: 62.503 CB :: 36.968 CG1 :: 28.193 CG2 :: 17.987 CD1 :: 13.353 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.106 HA :: 3.980 HB :: 2.178 HG12 :: 0.938 HG13 :: 1.677 HG21 :: 0.610 HG22 :: 0.610 HG23 :: 0.610 HD11 :: 0.687 HD12 :: 0.687 HD13 :: 0.687 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.830 Ave N Shift Values>> N :: 121.6(4.72) 1.K55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.67 R 0.3 G 0.01 C Shift Assignments>> C :: 175.067 CA :: 57.229 CB :: 33.878 CG :: 24.830 CD :: 29.221 CE :: 42.119 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.517 HA :: 4.420 HB2 :: 1.668 HB3 :: 1.534 HG2 :: 1.291 HG3 :: 1.391 HD2 :: 1.568 HD3 :: 1.670 HE2 :: 2.955 HE3 :: 2.955 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 133.006 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.57 E 0.33 K 0.07 HN Overlap>> 1.E77 1.E77 C Shift Assignments>> C :: 172.996 CA :: 55.148 CB :: 32.507 CG :: 33.906 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.546 HA :: 4.486 HB2 :: 1.891 HB3 :: 1.931 HG2 :: 2.088 HG3 :: 2.272 HE21 :: 6.856 HE22 :: 7.525 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 117.103 NE2 :: 111.865 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.980 CA :: 60.560 CB :: 33.745 CG1 :: 21.235 CG2 :: 21.398 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.567 HA :: 4.593 HB :: 1.852 HG11 :: 0.618 HG12 :: 0.618 HG13 :: 0.618 HG21 :: 0.618 HG22 :: 0.618 HG23 :: 0.618 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.002 Ave N Shift Values>> N :: 121.02(4.96) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.89 R 0.05 A 0.03 C Shift Assignments>> C :: 178.630 CA :: 54.837 CB :: 41.632 CG :: 27.054 CD1 :: 24.814 CD2 :: 23.313 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.776 HA :: 4.321 HB2 :: 1.564 HB3 :: 1.564 HG :: 1.626 HD11 :: 0.930 HD12 :: 0.930 HD13 :: 0.930 HD21 :: 0.860 HD22 :: 0.860 HD23 :: 0.860 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 129.020 Ave N Shift Values>> N :: 121.98(4.07) 1.E59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.49 I 0.38 K 0.08 Q 0.02 C Shift Assignments>> C :: 176.752 CA :: 59.954 CB :: 29.672 CG :: 36.425 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 9.315 HA :: 3.959 HB2 :: 2.050 HB3 :: 1.998 HG2 :: 2.341 HG3 :: 2.341 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 128.692 Ave N Shift Values>> N :: 120.68(3.68) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.49 D 0.3 F 0.1 L 0.07 E 0.01 C Shift Assignments>> C :: 174.603 CA :: 53.435 CB :: 39.231 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.736 HA :: 4.676 HB2 :: 2.626 HB3 :: 2.825 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 117.324 Ave N Shift Values>> N :: 120.73(4.2) 1.S61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> CA :: 57.172 CB :: 64.057 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.594 HA :: 4.841 HB2 :: 3.816 HB3 :: 4.190 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 114.153 Ave N Shift Values>> N :: 116.3(3.95) 1.P62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 179.245 CA :: 66.131 CB :: 32.438 CG :: 28.177 CD :: 50.181 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.293 HB2 :: 1.897 HB3 :: 2.709 HG2 :: 2.072 HG3 :: 2.313 HD2 :: 4.098 HD3 :: 3.817 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.A63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.82 L 0.09 V 0.04 T 0.02 I 0.01 C Shift Assignments>> C :: 180.649 CA :: 54.809 CB :: 20.048 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.271 HA :: 4.054 HB1 :: 1.223 HB2 :: 1.223 HB3 :: 1.223 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 115.583 Ave N Shift Values>> N :: 123.23(3.7) 1.G64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.91 L 0.04 A 0.01 P 0.01 C Shift Assignments>> C :: 177.016 CA :: 47.160 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.560 HA2 :: 4.333 HA3 :: 3.669 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 112.016 Ave N Shift Values>> N :: 109.91(4.29) 1.K65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.58 R 0.4 G 0.01 C Shift Assignments>> C :: 178.034 CA :: 58.543 CB :: 32.704 CG :: 26.047 CD :: 29.380 CE :: 41.947 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.421 HA :: 4.225 HB2 :: 1.893 HB3 :: 2.004 HG2 :: 1.612 HG3 :: 1.682 HD2 :: 1.629 HD3 :: 1.733 HE2 :: 2.917 HE3 :: 2.917 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 119.853 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.762 CA :: 63.587 CB :: 70.297 CG2 :: 21.995 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.256 HA :: 4.242 HB :: 4.307 HG21 :: 1.491 HG22 :: 1.491 HG23 :: 1.491 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 106.490 Ave N Shift Values>> N :: 115.7(5.05) 1.N67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.44 F 0.18 D 0.17 E 0.11 L 0.04 I 0.02 C Shift Assignments>> C :: 174.628 CA :: 54.799 CB :: 38.102 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.809 HA :: 4.526 HB2 :: 2.806 HB3 :: 3.125 HD21 :: 6.836 HD22 :: 7.513 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.922 ND2 :: 112.597 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.A68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.58 L 0.37 K 0.02 C Shift Assignments>> C :: 176.524 CA :: 52.325 CB :: 21.935 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.978 HA :: 4.582 HB1 :: 1.340 HB2 :: 1.340 HB3 :: 1.340 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.123 Ave N Shift Values>> N :: 123.23(3.7) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.72 L 0.25 C Shift Assignments>> C :: 174.972 CA :: 53.210 CB :: 45.393 CG :: 26.224 CD1 :: 24.439 CD2 :: 26.310 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.004 HA :: 4.656 HB2 :: 1.566 HB3 :: 1.018 HG :: 1.433 HD11 :: 0.683 HD12 :: 0.683 HD13 :: 0.683 HD21 :: 0.502 HD22 :: 0.502 HD23 :: 0.502 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 118.897 Ave N Shift Values>> N :: 121.98(4.07) 1.K70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.67 R 0.23 G 0.06 A 0.02 HN Overlap>> 1.E48 1.E48 C Shift Assignments>> C :: 175.278 CA :: 54.070 CB :: 35.774 CG :: 24.056 CD :: 28.945 CE :: 42.408 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.659 HA :: 4.582 HB2 :: 1.739 HB3 :: 1.859 HG2 :: 1.274 HG3 :: 1.376 HD2 :: 1.634 HD3 :: 1.634 HE2 :: 2.917 HE3 :: 3.003 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 122.028 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 175.295 CA :: 65.365 CB :: 69.292 CG2 :: 21.831 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.427 HA :: 3.468 HB :: 3.931 HG21 :: 1.271 HG22 :: 1.271 HG23 :: 1.271 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.310 Ave N Shift Values>> N :: 115.7(5.05) 1.G72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.73 L 0.15 R 0.08 F 0.01 D 0.01 C Shift Assignments>> C :: 174.295 CA :: 44.946 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.176 HA2 :: 3.717 HA3 :: 4.497 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 116.339 Ave N Shift Values>> N :: 109.91(4.29) 1.D73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.23 D 0.23 K 0.22 F 0.18 R 0.05 N 0.05 I 0.01 HN Overlap>> 1.A94 1.A94 C Shift Assignments>> C :: 175.190 CA :: 55.941 CB :: 41.096 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.025 HA :: 5.029 HB2 :: 2.371 HB3 :: 2.717 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.221 Ave N Shift Values>> N :: 120.73(4.2) 1.K74 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.71 R 0.26 G 0.01 HN Overlap>> 1.Q84 1.Q84 C Shift Assignments>> C :: 175.997 CA :: 55.160 CB :: 35.053 CG :: 24.707 CD :: 29.169 CE :: 41.963 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 8.944 HA :: 4.374 HB2 :: 1.075 HB3 :: 1.175 HG2 :: 0.453(S) HG3 :: 0.583 HD2 :: 0.944 HD3 :: 1.003 HE2 :: 2.159(S) HE3 :: 2.207(S) Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 123.074 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 174.716 CA :: 60.695 CB :: 38.162 CG1 :: 26.539 CG2 :: 19.864 CD1 :: 13.633 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.525 HA :: 4.250 HB :: 1.434 HG12 :: 0.590 HG13 :: 1.429 HG21 :: 0.683 HG22 :: 0.683 HG23 :: 0.683 HD11 :: 0.500 HD12 :: 0.500 HD13 :: 0.500 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 124.590 Ave N Shift Values>> N :: 121.6(4.72) 1.L76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.73 R 0.18 A 0.03 G 0.03 C Shift Assignments>> C :: 177.630 CA :: 56.322 CB :: 42.403 CG :: 27.797 CD1 :: 24.691 CD2 :: 22.503 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.107 HA :: 4.067 HB2 :: 1.443 HB3 :: 1.443 HG :: 1.375 HD11 :: 0.710 HD12 :: 0.710 HD13 :: 0.710 HD21 :: 0.626 HD22 :: 0.626 HD23 :: 0.626 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 126.530 Ave N Shift Values>> N :: 121.98(4.07) 1.E77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.95 I 0.02 Q 0.01 HN Overlap>> 1.Q56 1.Q56 C Shift Assignments>> C :: 174.242 CA :: 54.810 CB :: 34.563 CG :: 36.997 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.547 HA :: 5.062 HB2 :: 1.953 HB3 :: 1.646 HG2 :: 1.840 HG3 :: 1.840 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.083 Ave N Shift Values>> N :: 120.68(3.68) 1.V78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.96 I 0.02 A 0.01 HN Overlap>> 1.E47 1.E47 C Shift Assignments>> C :: 174.769 CA :: 59.534 CB :: 34.464 CG1 :: 20.189 CG2 :: 22.459 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.229 HA :: 4.821 HB :: 1.569 HG11 :: 0.595 HG12 :: 0.595 HG13 :: 0.595 HG21 :: 0.349 HG22 :: 0.349 HG23 :: 0.349 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.900 Ave N Shift Values>> N :: 121.02(4.96) 1.S79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.541 CA :: 59.599 CB :: 63.828 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 10.019 HA :: 3.944 HB2 :: 4.213 HB3 :: 3.694 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 125.742 Ave N Shift Values>> N :: 116.3(3.95) 1.G80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.13 R 0.06 F 0.01 C Shift Assignments>> C :: 173.961 CA :: 45.088 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.357 HA2 :: 3.573 HA3 :: 4.123 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 104.777 Ave N Shift Values>> N :: 109.91(4.29) 1.V81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.769 CA :: 62.181 CB :: 31.702 CG1 :: 21.128 CG2 :: 20.894 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.236 HA :: 3.961 HB :: 2.158 HG11 :: 0.881 HG12 :: 0.881 HG13 :: 0.881 HG21 :: 0.760 HG22 :: 0.760 HG23 :: 0.760 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 123.490 Ave N Shift Values>> N :: 121.02(4.96) 1.D82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.28 K 0.22 D 0.21 R 0.12 F 0.09 N 0.03 C Shift Assignments>> C :: 177.103 CA :: 55.172 CB :: 41.920 Ave C Shift Values>> C :: 176.41(1.77) CA :: 54.52(2.1) CB :: 40.7(1.67) CG :: 178.41(1.84) H Shift Assignments>> H :: 8.553 HA :: 4.430 HB2 :: 2.731 HB3 :: 2.731 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 128.101 Ave N Shift Values>> N :: 120.73(4.2) 1.L83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.82 A 0.12 R 0.03 G 0.01 C Shift Assignments>> C :: 178.841 CA :: 53.457 CB :: 41.998 CG :: 26.039 CD1 :: 25.805 CD2 :: 22.694 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.663 HA :: 4.610 HB2 :: 1.249 HB3 :: 1.643 HG :: 1.654 HD11 :: 0.650 HD12 :: 0.650 HD13 :: 0.650 HD21 :: 0.560 HD22 :: 0.560 HD23 :: 0.560 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 126.643 Ave N Shift Values>> N :: 121.98(4.07) 1.Q84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.47 I 0.39 K 0.08 Q 0.03 HN Overlap>> 1.K74 1.K74 C Shift Assignments>> C :: 176.629 CA :: 60.300 CB :: 29.662 CG :: 36.194 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.978 HA :: 4.022 HB2 :: 2.066 HB3 :: 2.213 HG2 :: 2.061 HG3 :: 2.785 HE21 :: 6.819 HE22 :: 8.369 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 123.010 NE2 :: 113.966 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.N85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 D 0.32 L 0.06 F 0.05 C Shift Assignments>> C :: 174.242 CA :: 51.838 CB :: 39.643 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.548 HA :: 4.980 HB2 :: 2.401 HB3 :: 2.901 HD21 :: 7.637 HD22 :: 6.845 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.303 ND2 :: 114.163 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.A86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 L 0.13 C Shift Assignments>> C :: 177.331 CA :: 51.797 CB :: 21.179 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 6.774 HA :: 4.500 HB1 :: 1.395 HB2 :: 1.395 HB3 :: 1.395 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 122.108 Ave N Shift Values>> N :: 123.23(3.7) 1.S87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 T 0.02 C Shift Assignments>> C :: 174.804 CA :: 56.672 CB :: 65.637 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.667 HA :: 4.668 HB2 :: 4.017 HB3 :: 4.411 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 115.713 Ave N Shift Values>> N :: 116.3(3.95) 1.H88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> W 0.78 H 0.21 C Shift Assignments>> C :: 177.121 CA :: 61.829 CB :: 30.677 CE1 :: 138.170 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 9.088 HA :: 3.894 HB2 :: 3.352 HB3 :: 3.175 HD2 :: 6.745 HE1 :: 7.729 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 121.317 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.S89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.454 CA :: 61.688 CB :: 62.309 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.599 HA :: 4.083 HB2 :: 3.934 HB3 :: 3.934 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 111.861 Ave N Shift Values>> N :: 116.3(3.95) 1.E90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.58 I 0.35 K 0.05 C Shift Assignments>> C :: 179.543 CA :: 58.853 CB :: 30.052 CG :: 37.172 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.655 HA :: 3.965 HB2 :: 1.883 HB3 :: 2.299 HG2 :: 2.243 HG3 :: 2.302 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.178 Ave N Shift Values>> N :: 120.68(3.68) 1.A91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 L 0.06 V 0.04 I 0.02 T 0.01 C Shift Assignments>> C :: 178.244 CA :: 54.938 CB :: 19.713 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.207 HA :: 3.966 HB1 :: 1.322 HB2 :: 1.322 HB3 :: 1.322 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.198 Ave N Shift Values>> N :: 123.23(3.7) 1.V92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 179.543 CA :: 67.062 CB :: 31.852 CG1 :: 21.287 CG2 :: 22.876 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.261 HA :: 3.404 HB :: 2.088 HG11 :: 0.939 HG12 :: 0.939 HG13 :: 0.939 HG21 :: 0.861 HG22 :: 0.861 HG23 :: 0.861 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 117.601 Ave N Shift Values>> N :: 121.02(4.96) 1.E93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.49 I 0.2 K 0.17 Q 0.1 C Shift Assignments>> C :: 177.647 CA :: 58.945 CB :: 29.310 CG :: 35.812 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.763 HA :: 3.960 HB2 :: 2.019 HB3 :: 2.019 HG2 :: 2.325 HG3 :: 2.284 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 119.261 Ave N Shift Values>> N :: 120.68(3.68) 1.A94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.91 I 0.06 HN Overlap>> 1.D73 1.D73 C Shift Assignments>> C :: 180.350 CA :: 54.810 CB :: 17.981 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.980 HA :: 4.075 HB1 :: 1.399 HB2 :: 1.399 HB3 :: 1.399 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.246 Ave N Shift Values>> N :: 123.23(3.7) 1.I95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 177.682 CA :: 65.587 CB :: 38.434 CG1 :: 30.634 CG2 :: 17.805 CD1 :: 13.436 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 7.890 HA :: 3.469 HB :: 1.876 HG12 :: 0.808 HG13 :: 2.002 HG21 :: 0.976 HG22 :: 0.976 HG23 :: 0.976 HD11 :: 0.807 HD12 :: 0.807 HD13 :: 0.807 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.031 Ave N Shift Values>> N :: 121.6(4.72) 1.K96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.72 R 0.25 G 0.01 C Shift Assignments>> C :: 178.297 CA :: 59.366 CB :: 32.560 CG :: 24.719 CD :: 29.553 CE :: 42.053 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 7.952 HA :: 4.099 HB2 :: 1.902 HB3 :: 1.902 HG2 :: 1.412 HG3 :: 1.558 HD2 :: 1.644 HD3 :: 1.703 HE2 :: 2.947 HE3 :: 2.947 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 120.129 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.N97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.56 D 0.26 F 0.09 L 0.05 E 0.01 C Shift Assignments>> C :: 175.155 CA :: 53.192 CB :: 38.947 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.876 HA :: 4.691 HB2 :: 2.933 HB3 :: 2.691 HD21 :: 6.995 HD22 :: 7.554 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 113.847 ND2 :: 113.645 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.A98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.94 L 0.04 C Shift Assignments>> C :: 177.840 CA :: 53.131 CB :: 19.993 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.068 HA :: 4.201 HB1 :: 1.524 HB2 :: 1.524 HB3 :: 1.524 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.132 Ave N Shift Values>> N :: 123.23(3.7) 1.G99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.48 L 0.24 R 0.2 F 0.02 D 0.02 C Shift Assignments>> C :: 171.381 CA :: 44.439 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.219 HA2 :: 3.717 HA3 :: 4.002 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.158 Ave N Shift Values>> N :: 109.91(4.29) 1.N100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.4 N 0.23 L 0.17 G 0.05 K 0.04 R 0.03 F 0.03 C Shift Assignments>> C :: 173.849 CA :: 49.952 CB :: 41.737 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 8.005 HA :: 5.027 HB2 :: 2.605 HB3 :: 2.824 HD21 :: 7.555 HD22 :: 6.949 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 117.585 ND2 :: 112.147 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.P101 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> P 0.95 A 0.03 G 0.01 C Shift Assignments>> C :: 175.453 CA :: 62.800 CB :: 33.063 CG :: 24.184 CD :: 49.796 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.871 HB2 :: 1.080 HB3 :: 0.469(S) HG2 :: 1.358 HG3 :: 1.470 HD2 :: 3.590 HD3 :: 3.161 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.V102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 174.839 CA :: 62.318 CB :: 32.143 CG1 :: 22.557 CG2 :: 22.122 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.908 HA :: 3.564 HB :: 1.936 HG11 :: 0.464 HG12 :: 0.464 HG13 :: 0.464 HG21 :: 0.921 HG22 :: 0.921 HG23 :: 0.921 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 121.346 Ave N Shift Values>> N :: 121.02(4.96) 1.V103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 C Shift Assignments>> C :: 175.875 CA :: 61.683 CB :: 32.562 CG1 :: 21.807 CG2 :: 20.806 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 7.564 HA :: 4.591 HB :: 1.841 HG11 :: 0.760 HG12 :: 0.760 HG13 :: 0.760 HG21 :: 0.752 HG22 :: 0.752 HG23 :: 0.752 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 126.716 Ave N Shift Values>> N :: 121.02(4.96) 1.F104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.97 G 0.02 C Shift Assignments>> C :: 175.155 CA :: 56.802 CB :: 42.144 CD1 :: 130.825 CD2 :: 130.825 CE1 :: 130.402 CE2 :: 130.402 CZ :: 128.215 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 9.449 HA :: 5.184 HB2 :: 3.041 HB3 :: 2.833 HD1 :: 7.101 HD2 :: 7.101 HE1 :: 6.920 HE2 :: 6.920 HZ :: 6.889 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 127.603 Ave N Shift Values>> N :: 120.69(4.18) 1.I105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.99 C Shift Assignments>> C :: 176.629 CA :: 61.059 CB :: 37.307 CG1 :: 27.231 CG2 :: 18.060 CD1 :: 12.197 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.299 HA :: 5.159 HB :: 1.744 HG12 :: 1.053 HG13 :: 1.428 HG21 :: 0.807 HG22 :: 0.807 HG23 :: 0.807 HD11 :: 0.686 HD12 :: 0.686 HD13 :: 0.686 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 120.621 Ave N Shift Values>> N :: 121.6(4.72) 1.V106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.44 I 0.31 A 0.23 C Shift Assignments>> C :: 174.839 CA :: 58.283 CB :: 36.552 CG1 :: 22.149 CG2 :: 18.939 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 9.040 HA :: 5.673 HB :: 2.018 HG11 :: 0.859 HG12 :: 0.859 HG13 :: 0.859 HG21 :: 0.760 HG22 :: 0.760 HG23 :: 0.760 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.629 Ave N Shift Values>> N :: 121.02(4.96) 1.Q107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.78 Q 0.19 C Shift Assignments>> C :: 174.892 CA :: 55.049 CB :: 34.881 CG :: 35.315 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 8.813 HA :: 4.740 HB2 :: 1.833 HB3 :: 2.245 HG2 :: 2.018 HG3 :: 2.211 HE21 :: 6.682 HE22 :: 7.780 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 116.369 NE2 :: 110.907 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.S108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.418 CA :: 57.443 CB :: 65.064 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.137 HA :: 5.334 HB2 :: 3.558 HB3 :: 4.006 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 117.492 Ave N Shift Values>> N :: 116.3(3.95) 1.L109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.92 R 0.03 G 0.02 A 0.01 C Shift Assignments>> C :: 177.735 CA :: 55.587 CB :: 42.182 CG :: 26.511 CD1 :: 24.062 CD2 :: 23.801 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.997 HA :: 3.948 HB2 :: 1.251 HB3 :: 1.251 HG :: 1.013 HD11 :: 0.314 HD12 :: 0.314 HD13 :: 0.314 HD21 :: 0.084 HD22 :: 0.084 HD23 :: 0.084 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 127.890 Ave N Shift Values>> N :: 121.98(4.07) 1.S110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.235 CA :: 57.818 CB :: 64.032 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.601 HA :: 4.469 HB2 :: 3.591 HB3 :: 3.639 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 120.039 Ave N Shift Values>> N :: 116.3(3.95) 1.S111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 174.084 CA :: 58.077 CB :: 63.828 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.293 HA :: 4.526 HB2 :: 3.782 HB3 :: 3.838 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) 1.T112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> C :: 172.532 CA :: 59.667 CB :: 69.792 CG2 :: 21.433 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 8.116 HA :: 4.558 HB :: 4.078 HG21 :: 1.196 HG22 :: 1.196 HG23 :: 1.196 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 117.891 Ave N Shift Values>> N :: 115.7(5.05) 1.P113 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.99 C Shift Assignments>> C :: 176.384 CA :: 62.983 CB :: 32.034 CG :: 27.283 CD :: 50.930 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.301 HB2 :: 2.125 HB3 :: 1.787 HG2 :: 1.849 HG3 :: 1.947 HD2 :: 3.628 HD3 :: 3.753 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) 1.R114 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.68 K 0.18 G 0.12 HN Overlap>> 1.W13 1.W13 C Shift Assignments>> C :: 175.892 CA :: 55.814 CB :: 31.078 CG :: 27.132 CD :: 43.408 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 8.368 HA :: 4.309 HB2 :: 1.697 HB3 :: 1.761 HG2 :: 1.589 HG3 :: 1.589 HD2 :: 3.157 HD3 :: 3.157 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.900 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.V115 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.99 HN Overlap>> 1.K50 1.K50 C Shift Assignments>> C :: 175.611 CA :: 62.300 CB :: 32.689 CG1 :: 21.123 CG2 :: 21.062 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.244 HA :: 4.069 HB :: 1.968 HG11 :: 0.877 HG12 :: 0.877 HG13 :: 0.877 HG21 :: 0.835 HG22 :: 0.835 HG23 :: 0.835 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 122.800 Ave N Shift Values>> N :: 121.02(4.96) 1.I116 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.96 A 0.03 C Shift Assignments>> C :: 173.691 CA :: 58.182 CB :: 38.590 CG1 :: 26.810 CG2 :: 17.163 CD1 :: 12.617 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 8.235 HA :: 4.479 HB :: 1.881 HG12 :: 1.490 HG13 :: 1.118 HG21 :: 0.963 HG22 :: 0.963 HG23 :: 0.963 HD11 :: 0.835 HD12 :: 0.835 HD13 :: 0.835 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 127.375 Ave N Shift Values>> N :: 121.6(4.72) 1.P117 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.89 R 0.05 K 0.03 Q 0.01 C Shift Assignments>> CB :: 32.182 CG :: 27.244 CD :: 50.719 Ave C Shift Values>> C :: 176.7(1.69) CA :: 63.3(1.64) CB :: 31.81(1.54) CG :: 27.14(1.18) CD :: 50.28(1.04) H Shift Assignments>> HA :: 4.189 HB2 :: 2.222 HB3 :: 1.884 HG2 :: 2.008 HG3 :: 1.916 HD2 :: 3.692 HD3 :: 3.847 Ave H Shift Values>> HA :: 4.41(0.36) HB2 :: 2.05(0.39) HB3 :: 2.05(0.39) HG2 :: 1.93(0.36) HG3 :: 1.92(0.37) HD2 :: 3.64(0.36) HD3 :: 3.63(0.4) ########################################################################### Overall Results: #Consistent: 115 #Clerical: 0 #Suspicious: 2 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 109 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 8 Shift Relative Order (SRO) Results: #Consistent: 117 #Suspicious: 0 C Shift Results: #Consistent: 481 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 788 #Duplicate: 0 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 N Shift Results: #Consistent: 111 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.K74 HG2 = 0.453(S), Expected = 1.38, Std = 0.2700, ChiSquare = 5.9621e-04 1.K74 HE2 = 2.159(S), Expected = 2.93, Std = 0.2000, ChiSquare = 1.1573e-04 1.K74 HE3 = 2.207(S), Expected = 2.93, Std = 0.2000, ChiSquare = 3.0035e-04 1.P101 HB3 = 0.469(S), Expected = 2.05, Std = 0.3900, ChiSquare = 5.0382e-05