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: Consistent N Shifts: Indeterminable H Shift Assignments>> HA :: 4.547 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.G7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.51 L 0.18 R 0.13 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> CA :: 44.622 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.217 HA2 :: 4.099 HA3 :: 4.099 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.406 Ave N Shift Values>> N :: 109.91(4.29) 1.P8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.78 C 0.21 C Shift Assignments>> C :: 177.049 CA :: 62.942 CB :: 32.673 CG :: 27.328 CD :: 49.763 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 :: 4.464 HB2 :: 1.864 HB3 :: 2.268 HG2 :: 2.060 HG3 :: 2.018 HD2 :: 3.580 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.K9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.36 R 0.19 M 0.02 G 0.01 C Shift Assignments>> C :: 174.514 CA :: 56.362 CB :: 33.056 CG :: 24.977 CD :: 29.025 CE :: 42.369 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 :: 8.438 HA :: 4.351 HB2 :: 1.742 HB3 :: 1.742 HG2 :: 1.497 HG3 :: 1.411 HD2 :: 1.662 HD3 :: 1.608 HE2 :: 3.008 HE3 :: 3.008 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 :: 121.271 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.54 C 0.43 A 0.02 C Shift Assignments>> C :: 174.803 CA :: 58.473 CB :: 39.252 CG1 :: 27.418 CG2 :: 18.118 CD1 :: 14.098 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 :: 7.581 HA :: 5.377 HB :: 1.636 HG12 :: 1.072 HG13 :: 1.286 HG21 :: 0.559 HG22 :: 0.559 HG23 :: 0.559 HD11 :: 0.629 HD12 :: 0.629 HD13 :: 0.629 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 :: 118.158 Ave N Shift Values>> N :: 121.6(4.72) 1.H11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.71 H 0.28 C Shift Assignments>> C :: 173.457 CA :: 54.673 CB :: 31.687 CD2 :: 126.165 CE1 :: 138.193 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 :: 7.848 HA :: 4.674 HB2 :: 3.170 HB3 :: 3.170 HD2 :: 6.541 HE1 :: 7.272 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 :: 118.131 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.F12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.56 C 0.38 G 0.04 C Shift Assignments>> C :: 178.593 CA :: 57.840 CB :: 42.624 CD1 :: 132.718 CD2 :: 132.718 CE1 :: 130.844 CE2 :: 130.844 CZ :: 128.109 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 :: 9.100 HA :: 5.832 HB2 :: 2.999 HB3 :: 3.125 HD1 :: 7.100 HD2 :: 7.100 HE1 :: 6.801 HE2 :: 6.801 HZ :: 6.697 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 :: 119.258 Ave N Shift Values>> N :: 120.69(4.18) 1.N13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.29 E 0.23 Y 0.1 M 0.1 N 0.1 K 0.05 F 0.04 I 0.01 Q 0.01 D 0.01 C Shift Assignments>> C :: 174.163 CA :: 55.342 CB :: 36.396 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 :: 9.724 HA :: 4.585 HB2 :: 3.055 HB3 :: 2.999 HD21 :: 7.819 HD22 :: 7.358 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 :: 118.796 ND2 :: 115.251 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.F14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.61 C 0.38 HN Overlap>> 1.I40 1.I40 C Shift Assignments>> C :: 173.940 CA :: 55.412 CB :: 40.732 CD1 :: 132.508 CD2 :: 132.508 CE1 :: 131.074 CE2 :: 131.074 CZ :: 129.586 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 :: 7.099 HA :: 4.872 HB2 :: 3.019 HB3 :: 3.282 HD1 :: 7.020 HD2 :: 7.020 HE1 :: 7.287 HE2 :: 7.287 HZ :: 7.313 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 :: 114.899 Ave N Shift Values>> N :: 120.69(4.18) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.38 C 0.37 M 0.11 I 0.06 K 0.03 Q 0.01 C Shift Assignments>> C :: 175.538 CA :: 57.171 CB :: 30.782 CG :: 36.703 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 :: 8.660 HA :: 4.574 HB2 :: 2.174 HB3 :: 2.076 HG2 :: 2.393 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 :: 116.853 Ave N Shift Values>> N :: 120.68(3.68) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.42 L 0.35 C 0.18 R 0.03 C Shift Assignments>> C :: 174.080 CA :: 53.653 CB :: 44.894 CG :: 27.576 CD1 :: 24.461 CD2 :: 25.148 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 :: 7.623 HA :: 5.244 HB2 :: 1.449 HB3 :: 1.574 HG :: 1.217 HD11 :: 0.667 HD12 :: 0.667 HD13 :: 0.667 HD21 :: 0.688 HD22 :: 0.688 HD23 :: 0.688 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 :: 122.839 Ave N Shift Values>> N :: 121.98(4.07) 1.L17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.33 G 0.32 C 0.18 A 0.13 R 0.01 C Shift Assignments>> C :: 172.605 CA :: 53.196 CB :: 44.303 CG :: 26.871 CD1 :: 22.259 CD2 :: 24.597 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 :: 8.888 HA :: 4.186 HB2 :: 0.987 HB3 :: 1.509 HG :: 1.007 HD11 :: 0.456 HD12 :: 0.456 HD13 :: 0.456 HD21 :: 0.406 HD22 :: 0.406 HD23 :: 0.406 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 :: 129.080 Ave N Shift Values>> N :: 121.98(4.07) 1.D18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.34 N 0.2 L 0.15 C 0.14 K 0.05 F 0.03 Y 0.02 R 0.02 C Shift Assignments>> C :: 177.309 CA :: 51.190 CB :: 41.434 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 :: 8.552 HA :: 5.077 HB2 :: 1.966 HB3 :: 2.797 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 :: 126.539 Ave N Shift Values>> N :: 120.73(4.2) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.67 C 0.32 C Shift Assignments>> C :: 176.247 CA :: 61.490 CB :: 37.540 CG1 :: 25.355 CG2 :: 17.049 CD1 :: 14.658 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 :: 8.778 HA :: 3.982 HB :: 1.953 HG12 :: 0.998 HG13 :: 1.246 HG21 :: -0.082 HG22 :: -0.082 HG23 :: -0.082 HD11 :: 0.447 HD12 :: 0.447 HD13 :: 0.447 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 :: 119.913 Ave N Shift Values>> N :: 121.6(4.72) 1.G20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 172.276 CA :: 45.595 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.334 HA2 :: 3.543 HA3 :: 3.768 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.854 Ave N Shift Values>> N :: 109.91(4.29) 1.K21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.35 C 0.32 R 0.28 M 0.02 G 0.01 C Shift Assignments>> C :: 177.255 CA :: 55.281 CB :: 33.277 CG :: 25.843 CD :: 29.697 CE :: 42.262 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 :: 7.976 HA :: 5.228 HB2 :: 1.685 HB3 :: 1.425 HG2 :: 1.165 HG3 :: 1.502 HD2 :: 1.626 HE2 :: 2.923 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 :: 120.565 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.77 V 0.18 A 0.02 I 0.01 C Shift Assignments>> C :: 174.666 CA :: 58.614 CB :: 35.537 CG1 :: 21.183 CG2 :: 18.903 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 :: 8.942 HA :: 4.556 HB :: 1.887 HG11 :: 0.506 HG12 :: 0.506 HG13 :: 0.506 HG21 :: 0.896 HG22 :: 0.896 HG23 :: 0.896 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 :: 118.528 Ave N Shift Values>> N :: 121.02(4.96) 1.F23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.6 C 0.39 C Shift Assignments>> C :: 178.772 CA :: 58.473 CB :: 40.487 CD1 :: 132.125 CD2 :: 132.125 CE1 :: 131.760 CE2 :: 131.760 CZ :: 129.744 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 :: 9.081 HA :: 4.960 HB2 :: 3.064 HB3 :: 3.140 HD1 :: 7.330 HD2 :: 7.330 HE1 :: 7.326 HE2 :: 7.326 HZ :: 7.272 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 :: 122.838 Ave N Shift Values>> N :: 120.69(4.18) 1.T24 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 :: 174.520 CA :: 61.323 CB :: 68.692 CG2 :: 21.225 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 :: 8.752 HA :: 4.280 HB :: 3.934 HG21 :: 1.150 HG22 :: 1.150 HG23 :: 1.150 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 :: 121.435 Ave N Shift Values>> N :: 115.7(5.05) 1.G25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.07 R 0.02 C Shift Assignments>> C :: 173.719 CA :: 45.560 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.667 HA2 :: 3.434 HA3 :: 4.104 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.567 Ave N Shift Values>> N :: 109.91(4.29) 1.S26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 T 0.01 C Shift Assignments>> C :: 173.510 CA :: 58.473 CB :: 64.932 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.924 HA :: 4.409 HB2 :: 4.084 HB3 :: 3.992 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 :: 116.188 Ave N Shift Values>> N :: 116.3(3.95) 1.A27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.8 M 0.13 C 0.03 L 0.02 C Shift Assignments>> C :: 176.751 CA :: 51.542 CB :: 20.211 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.620 HA :: 5.065 HB1 :: 1.267 HB2 :: 1.267 HB3 :: 1.267 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.639 Ave N Shift Values>> N :: 123.23(3.7) 1.H28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 H 0.11 Y 0.02 C Shift Assignments>> C :: 173.777 CA :: 55.342 CB :: 35.678 CD2 :: 119.766 CE1 :: 137.606 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 :: 8.712 HA :: 4.655 HB2 :: 2.963 HB3 :: 3.154 HD2 :: 7.084 HE1 :: 8.466 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 :: 120.470 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.C29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.17 R 0.16 H 0.15 Q 0.14 C 0.14 K 0.1 M 0.06 I 0.02 V 0.01 HN Overlap>> 1.I65 1.I65 C Shift Assignments>> C :: 172.542 CA :: 57.277 CB :: 30.092 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.329 HA :: 5.466 HB2 :: 2.617 HB3 :: 2.820 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 120.404 Ave N Shift Values>> N :: 119.95(4.79) 1.Y30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.57 C 0.38 G 0.03 C Shift Assignments>> C :: 173.948 CA :: 56.468 CB :: 42.502 CD1 :: 133.285 CD2 :: 133.285 CE1 :: 117.949 CE2 :: 117.949 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 9.436 HA :: 4.822 HB2 :: 2.393 HB3 :: 3.271 HD1 :: 6.967 HD2 :: 6.967 HE1 :: 6.628 HE2 :: 6.628 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 124.295 Ave N Shift Values>> N :: 120.79(4.69) 1.E31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.87 E 0.06 M 0.05 C Shift Assignments>> C :: 174.755 CA :: 55.764 CB :: 34.154 CG :: 38.028 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 :: 8.576 HA :: 5.352 HB2 :: 2.000 HB3 :: 2.000 HG2 :: 1.993 HG3 :: 2.118 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 :: 121.541 Ave N Shift Values>> N :: 120.68(3.68) 1.A32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 C 0.22 A 0.2 M 0.08 K 0.05 P 0.02 C Shift Assignments>> C :: 174.673 CA :: 50.592 CB :: 23.169 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.007 HA :: 4.903 HB1 :: 1.247 HB2 :: 1.247 HB3 :: 1.247 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 128.122 Ave N Shift Values>> N :: 123.23(3.7) 1.I33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.67 C 0.32 C Shift Assignments>> C :: 173.473 CA :: 60.444 CB :: 40.182 CG1 :: 27.410 CG2 :: 17.967 CD1 :: 12.149 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 :: 8.276 HA :: 4.391 HB :: 1.326 HG12 :: 1.408 HG13 :: 0.899 HG21 :: 0.126 HG22 :: 0.126 HG23 :: 0.126 HD11 :: 0.742 HD12 :: 0.742 HD13 :: 0.742 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 :: 120.726 Ave N Shift Values>> N :: 121.6(4.72) 1.L34 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> G 0.57 L 0.19 C 0.12 A 0.1 C Shift Assignments>> C :: 174.535 CA :: 52.809 CB :: 45.091 CG :: 25.877 CD1 :: 22.445 CD2 :: 23.545 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 :: 8.275 HA :: 4.225 HB2 :: 0.914 HB3 :: 0.760 HG :: 0.598 HD11 :: -0.535(S) HD12 :: -0.535(S) HD13 :: -0.535(S) HD21 :: -0.623(S) HD22 :: -0.623(S) HD23 :: -0.623(S) 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 :: 127.279 Ave N Shift Values>> N :: 121.98(4.07) 1.Y35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.59 C 0.4 C Shift Assignments>> C :: 175.159 CA :: 56.679 CB :: 40.897 CD1 :: 133.551 CD2 :: 133.551 CE1 :: 117.603 CE2 :: 117.603 Ave C Shift Values>> C :: 175.39(1.89) CA :: 58.02(2.64) CB :: 39.16(2.23) CG :: 129.29(1.21) CD1 :: 132.54(1.35) CD2 :: 132.26(1.99) CE1 :: 117.81(2.09) CE2 :: 117.91(2.6) CZ :: 156.37(2.5) H Shift Assignments>> H :: 8.440 HA :: 4.671 HB2 :: 2.033 HB3 :: 2.638 HD1 :: 6.786 HD2 :: 6.786 HE1 :: 6.535 HE2 :: 6.535 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.779 Ave N Shift Values>> N :: 120.79(4.69) 1.N36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 D 0.19 C 0.15 Y 0.03 F 0.03 L 0.02 C Shift Assignments>> C :: 175.581 CA :: 51.260 CB :: 39.058 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 :: 7.831 HA :: 5.186 HB2 :: 2.004 HB3 :: 3.209 HD21 :: 6.542 HD22 :: 7.239 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 :: 114.745 ND2 :: 111.483 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.K37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.32 R 0.2 M 0.02 C Shift Assignments>> C :: 177.451 CA :: 54.884 CB :: 32.345 CG :: 25.130 CD :: 28.648 CE :: 41.850 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 :: 8.979 HA :: 4.625 HB2 :: 1.858 HB3 :: 2.119 HG2 :: 1.387 HG3 :: 1.573 HD2 :: 1.711 HD3 :: 1.614 HE2 :: 2.828 HE3 :: 2.665 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 :: 124.009 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.36 L 0.23 R 0.21 C 0.1 F 0.02 D 0.02 Y 0.01 C Shift Assignments>> C :: 173.190 CA :: 44.294 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.282 HA2 :: 4.009 HA3 :: 4.492 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.122 Ave N Shift Values>> N :: 109.91(4.29) 1.S39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.570 CA :: 58.684 CB :: 64.368 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.542 HA :: 4.535 HB2 :: 3.890 HB3 :: 3.994 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 :: 110.612 Ave N Shift Values>> N :: 116.3(3.95) 1.I40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 C 0.47 G 0.02 A 0.01 HN Overlap>> 1.F14 1.F14 C Shift Assignments>> C :: 175.233 CA :: 59.036 CB :: 42.130 CG1 :: 25.437 CG2 :: 17.479 CD1 :: 13.588 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 :: 7.172 HA :: 4.668 HB :: 1.904 HG12 :: 1.330 HG13 :: 0.999 HG21 :: 0.917 HG22 :: 0.917 HG23 :: 0.917 HD11 :: 0.870 HD12 :: 0.870 HD13 :: 0.870 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 :: 114.941 Ave N Shift Values>> N :: 121.6(4.72) 1.D41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.19 K 0.18 D 0.18 F 0.12 C 0.11 Y 0.1 R 0.05 N 0.03 I 0.01 C Shift Assignments>> C :: 174.921 CA :: 55.764 CB :: 41.308 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 :: 8.597 HA :: 4.320 HB2 :: 2.374 HB3 :: 2.221 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 :: 124.368 Ave N Shift Values>> N :: 120.73(4.2) 1.A42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.77 M 0.08 C 0.07 L 0.05 C Shift Assignments>> C :: 174.847 CA :: 50.029 CB :: 21.157 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.588 HA :: 4.832 HB1 :: 1.171 HB2 :: 1.171 HB3 :: 1.171 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.452 Ave N Shift Values>> N :: 123.23(3.7) 1.L43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 C 0.32 R 0.25 K 0.02 G 0.01 C Shift Assignments>> C :: 175.698 CA :: 54.814 CB :: 42.130 CG :: 28.845 CD1 :: 24.444 CD2 :: 25.514 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 :: 8.901 HA :: 5.048 HB2 :: 1.545 HB3 :: 1.673 HG :: 1.576 HD11 :: 0.828 HD12 :: 0.828 HD13 :: 0.828 HD21 :: 0.812 HD22 :: 0.812 HD23 :: 0.812 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 :: 127.772 Ave N Shift Values>> N :: 121.98(4.07) 1.F44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.57 C 0.28 G 0.14 C Shift Assignments>> C :: 174.002 CA :: 54.497 CB :: 43.240 CD1 :: 131.711 CD2 :: 131.711 CE1 :: 129.861 CE2 :: 129.861 CZ :: 128.939 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 :: 8.641 HA :: 6.122 HB2 :: 2.868 HB3 :: 2.283 HD1 :: 6.675 HD2 :: 6.675 HE1 :: 6.775 HE2 :: 6.775 HZ :: 6.637 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 :: 121.991 Ave N Shift Values>> N :: 120.69(4.18) 1.N45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.28 L 0.22 K 0.12 C 0.1 N 0.09 R 0.06 F 0.05 Y 0.04 C Shift Assignments>> C :: 173.934 CA :: 53.408 CB :: 41.719 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 :: 8.860 HA :: 5.163 HB2 :: 2.821 HB3 :: 2.753 HD21 :: 7.392 HD22 :: 6.830 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 :: 116.158 ND2 :: 114.094 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.M46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.5 C 0.43 A 0.05 C Shift Assignments>> C :: 176.584 CA :: 55.447 CB :: 33.331 CG :: 32.536 CE :: 15.644 Ave C Shift Values>> C :: 176.3(2.13) CA :: 56.16(2.34) CB :: 32.9(2.23) CG :: 32.07(1.45) CE :: 17.21(3.42) H Shift Assignments>> H :: 8.887 HA :: 5.066 HB2 :: 1.957 HB3 :: 2.085 HG2 :: 2.440 HG3 :: 2.635 HE1 :: 1.188 HE2 :: 1.188 HE3 :: 1.188 Ave H Shift Values>> H :: 8.26(0.6) HA :: 4.39(0.46) HB2 :: 2.03(0.38) HB3 :: 2.01(0.36) HG2 :: 2.44(0.36) HG3 :: 2.41(0.4) HE :: 1.86(0.47) N Shift Assignments>> N :: 122.585 Ave N Shift Values>> N :: 120.1(3.88) 1.T47 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 :: 172.529 CA :: 61.385 CB :: 69.963 CG2 :: 21.556 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 :: 8.689 HA :: 4.595 HB :: 4.317 HG21 :: 1.347 HG22 :: 1.347 HG23 :: 1.347 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 :: 124.197 Ave N Shift Values>> N :: 115.7(5.05) 1.P48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.61 C 0.38 C Shift Assignments>> CA :: 61.759 CB :: 31.301 CG :: 27.712 CD :: 51.400 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 :: 4.827 HB2 :: 1.980 HB3 :: 2.501 HG2 :: 2.107 HG3 :: 2.220 HD2 :: 3.801 HD3 :: 4.106 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.P49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.25 C Shift Assignments>> C :: 177.455 CA :: 62.731 CB :: 33.078 CG :: 27.657 CD :: 50.959 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 :: 4.726 HB2 :: 1.956 HB3 :: 2.524 HG2 :: 2.254 HG3 :: 2.254 HD2 :: 3.823 HD3 :: 4.053 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.T50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.9 C 0.09 C Shift Assignments>> C :: 174.787 CA :: 61.323 CB :: 69.888 CG2 :: 21.749 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 :: 8.947 HA :: 4.528 HB :: 4.449 HG21 :: 1.234 HG22 :: 1.234 HG23 :: 1.234 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 :: 110.882 Ave N Shift Values>> N :: 115.7(5.05) 1.S51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.96 T 0.03 C Shift Assignments>> C :: 174.656 CA :: 56.503 CB :: 65.815 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.881 HA :: 4.698 HB2 :: 4.455 HB3 :: 4.073 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 :: 117.852 Ave N Shift Values>> N :: 116.3(3.95) 1.A52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.57 A 0.34 I 0.04 C 0.03 C Shift Assignments>> C :: 180.477 CA :: 55.209 CB :: 18.004 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.880 HA :: 4.132 HB1 :: 1.431 HB2 :: 1.431 HB3 :: 1.431 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.037 Ave N Shift Values>> N :: 123.23(3.7) 1.L53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.54 C 0.41 R 0.02 A 0.01 C Shift Assignments>> C :: 180.914 CA :: 55.694 CB :: 40.815 CG :: 28.315 CD1 :: 24.169 CD2 :: 23.751 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 :: 4.305 HB2 :: 1.867 HB3 :: 1.463 HG :: 1.740 HD11 :: 0.693 HD12 :: 0.693 HD13 :: 0.693 HD21 :: 0.781 HD22 :: 0.781 HD23 :: 0.781 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 :: 118.971 Ave N Shift Values>> N :: 121.98(4.07) 1.G54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.4 C 0.26 P 0.18 A 0.07 N 0.03 L 0.01 D 0.01 C Shift Assignments>> C :: 175.609 CA :: 47.988 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.354 HA2 :: 3.953 HA3 :: 3.991 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.417 Ave N Shift Values>> N :: 109.91(4.29) 1.A55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.65 M 0.3 C 0.02 C Shift Assignments>> C :: 178.433 CA :: 53.336 CB :: 18.408 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.653 HA :: 4.516 HB1 :: 1.589 HB2 :: 1.589 HB3 :: 1.589 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.322 Ave N Shift Values>> N :: 123.23(3.7) 1.C56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 C 0.15 P 0.12 R 0.06 E 0.05 K 0.05 Q 0.03 H 0.03 V 0.03 C Shift Assignments>> C :: 173.237 CA :: 61.354 CB :: 28.365 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.995 HA :: 4.291 HB2 :: 3.226 HB3 :: 3.034 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 116.374 Ave N Shift Values>> N :: 119.95(4.79) 1.F57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.58 C 0.4 G 0.01 HN Overlap>> 1.E99 1.E99 C Shift Assignments>> C :: 175.250 CA :: 57.267 CB :: 41.863 CD1 :: 132.714 CD2 :: 132.714 CE1 :: 130.513 CE2 :: 130.513 CZ :: 130.320 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 :: 7.671 HA :: 5.309 HB2 :: 3.233 HB3 :: 2.212 HD1 :: 7.253 HD2 :: 7.253 HE1 :: 6.575 HE2 :: 6.575 HZ :: 6.421 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 :: 118.568 Ave N Shift Values>> N :: 120.69(4.18) 1.V58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 C 0.32 C Shift Assignments>> C :: 175.001 CA :: 61.746 CB :: 34.400 CG1 :: 21.054 CG2 :: 21.243 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 :: 8.806 HA :: 4.351 HB :: 1.896 HG11 :: 0.913 HG12 :: 0.913 HG13 :: 0.913 HG21 :: 0.913 HG22 :: 0.913 HG23 :: 0.913 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 :: 121.940 Ave N Shift Values>> N :: 121.02(4.96) 1.F59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.36 C Shift Assignments>> C :: 175.406 CA :: 56.855 CB :: 41.046 CD1 :: 131.645 CD2 :: 131.645 CE1 :: 130.702 CE2 :: 130.702 CZ :: 128.829 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 :: 8.920 HA :: 5.096 HB2 :: 2.920 HB3 :: 2.718 HD1 :: 7.035 HD2 :: 7.035 HE1 :: 6.547 HE2 :: 6.547 HZ :: 5.423 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 :: 128.329 Ave N Shift Values>> N :: 120.69(4.18) 1.S60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 C Shift Assignments>> C :: 172.457 CA :: 54.427 CB :: 65.144 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.922 HA :: 4.985 HB2 :: 3.854 HB3 :: 3.720 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 :: 115.887 Ave N Shift Values>> N :: 116.3(3.95) 1.P61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.63 P 0.35 C Shift Assignments>> C :: 174.040 CA :: 63.575 CB :: 34.812 CG :: 24.877 CD :: 50.321 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 :: 5.038 HB2 :: 2.495 HB3 :: 2.596 HG2 :: 1.913 HG3 :: 2.122 HD2 :: 4.233 HD3 :: 3.664 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.K62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.36 R 0.16 M 0.06 G 0.01 C Shift Assignments>> C :: 174.693 CA :: 55.694 CB :: 33.414 CG :: 24.368 CD :: 29.858 CE :: 42.377 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 :: 8.491 HA :: 4.571 HB2 :: 2.073 HB3 :: 2.073 HG2 :: 1.651 HG3 :: 1.475 HD2 :: 1.904 HD3 :: 1.851 HE2 :: 3.159 HE3 :: 3.159 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 :: 112.856 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.39 C 0.33 Q 0.13 E 0.1 K 0.02 C Shift Assignments>> C :: 173.884 CA :: 53.899 CB :: 32.062 CG :: 34.483 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 :: 7.475 HA :: 4.286 HB2 :: 1.960 HB3 :: 2.068 HG2 :: 2.015 HG3 :: 2.015 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 :: 115.233 Ave N Shift Values>> N :: 120.68(3.68) 1.G64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.08 L 0.07 R 0.01 C Shift Assignments>> C :: 170.466 CA :: 45.701 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.899 HA2 :: 3.717 HA3 :: 3.813 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.850 Ave N Shift Values>> N :: 109.91(4.29) 1.I65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.58 C 0.4 HN Overlap>> 1.C29 1.C29 C Shift Assignments>> C :: 175.436 CA :: 59.740 CB :: 41.308 CG1 :: 28.233 CG2 :: 16.604 CD1 :: 13.744 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 :: 8.281 HA :: 5.193 HB :: 1.623 HG12 :: 1.427 HG13 :: 0.905 HG21 :: 0.739 HG22 :: 0.739 HG23 :: 0.739 HD11 :: 0.808 HD12 :: 0.808 HD13 :: 0.808 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 :: 120.308 Ave N Shift Values>> N :: 121.6(4.72) 1.I66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 C 0.35 C Shift Assignments>> C :: 176.404 CA :: 60.162 CB :: 40.321 CG1 :: 26.909 CG2 :: 18.330 CD1 :: 14.564 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 :: 9.268 HA :: 4.477 HB :: 1.548 HG12 :: 0.847 HG13 :: 1.753 HG21 :: 0.900 HG22 :: 0.900 HG23 :: 0.900 HD11 :: 0.294 HD12 :: 0.294 HD13 :: 0.294 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 :: 126.285 Ave N Shift Values>> N :: 121.6(4.72) 1.E67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.26 K 0.14 Q 0.08 I 0.05 R 0.01 C Shift Assignments>> C :: 173.692 CA :: 55.870 CB :: 27.739 CG :: 35.994 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 :: 9.375 HA :: 4.802 HB2 :: 2.061 HB3 :: 1.980 HG2 :: 2.297 HG3 :: 2.297 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 :: 131.512 Ave N Shift Values>> N :: 120.68(3.68) 1.P68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.88 C 0.1 C Shift Assignments>> C :: 177.888 CA :: 64.490 CB :: 32.180 CG :: 27.904 CD :: 50.315 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 :: 3.877 HB2 :: 1.778 HB3 :: 2.199 HG2 :: 1.968 HG3 :: 1.228 HD2 :: 3.486 HD3 :: 4.083 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.S69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.661 CA :: 61.007 CB :: 62.113 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.020 HA :: 4.266 HB2 :: 4.144 HB3 :: 4.144 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 :: 116.951 Ave N Shift Values>> N :: 116.3(3.95) 1.G70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.27 L 0.25 G 0.25 C 0.1 D 0.03 F 0.03 Y 0.02 K 0.01 C Shift Assignments>> C :: 172.808 CA :: 44.047 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.469 HA2 :: 3.663 HA3 :: 4.406 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.071 Ave N Shift Values>> N :: 109.91(4.29) 1.V71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 V 0.25 I 0.03 C Shift Assignments>> C :: 175.178 CA :: 59.353 CB :: 35.798 CG1 :: 22.016 CG2 :: 19.530 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 :: 8.177 HA :: 4.857 HB :: 1.662 HG11 :: 0.595 HG12 :: 0.595 HG13 :: 0.595 HG21 :: 0.691 HG22 :: 0.691 HG23 :: 0.691 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 :: 114.018 Ave N Shift Values>> N :: 121.02(4.96) 1.Q72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.4 C 0.32 Q 0.15 E 0.09 K 0.03 C Shift Assignments>> C :: 173.603 CA :: 54.005 CB :: 32.009 CG :: 34.189 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 :: 8.833 HA :: 4.440 HB2 :: 1.987 HB3 :: 1.602 HG2 :: 2.079 HG3 :: 1.840 HE21 :: 7.284 HE22 :: 8.332 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 :: 122.949 NE2 :: 116.991 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 M 0.21 C 0.02 C Shift Assignments>> C :: 177.628 CA :: 52.457 CB :: 18.724 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.037 HA :: 4.669 HB1 :: 1.303 HB2 :: 1.303 HB3 :: 1.303 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 131.228 Ave N Shift Values>> N :: 123.23(3.7) 1.I74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.61 C 0.38 C Shift Assignments>> C :: 175.073 CA :: 59.670 CB :: 39.797 CG1 :: 27.082 CG2 :: 17.628 CD1 :: 11.883 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 :: 9.579 HA :: 4.648 HB :: 1.932 HG12 :: 1.324 HG13 :: 1.324 HG21 :: 0.996 HG22 :: 0.996 HG23 :: 0.996 HD11 :: 0.659 HD12 :: 0.659 HD13 :: 0.659 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 :: 127.059 Ave N Shift Values>> N :: 121.6(4.72) 1.Q75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.25 C 0.24 K 0.19 E 0.15 M 0.12 R 0.02 C Shift Assignments>> C :: 175.513 CA :: 55.271 CB :: 29.877 CG :: 34.285 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 :: 9.080 HA :: 4.732 HB2 :: 2.156 HB3 :: 2.156 HG2 :: 2.436 HG3 :: 2.379 HE21 :: 7.427 HE22 :: 7.190 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 :: 126.071 NE2 :: 112.684 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.I76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.64 C 0.35 C Shift Assignments>> C :: 175.367 CA :: 60.127 CB :: 40.321 CG1 :: 26.012 CG2 :: 17.317 CD1 :: 14.341 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 :: 8.997 HA :: 4.538 HB :: 1.616 HG12 :: 0.405 HG13 :: 1.512 HG21 :: 0.460 HG22 :: 0.460 HG23 :: 0.460 HD11 :: 0.492 HD12 :: 0.492 HD13 :: 0.492 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 :: 126.913 Ave N Shift Values>> N :: 121.6(4.72) 1.S77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.319 CA :: 57.136 CB :: 64.642 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 9.220 HA :: 5.470 HB2 :: 3.834 HB3 :: 3.764 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 :: 122.910 Ave N Shift Values>> N :: 116.3(3.95) 1.F78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.38 F 0.37 C 0.23 C Shift Assignments>> C :: 174.023 CA :: 56.749 CB :: 44.387 CD1 :: 130.768 CD2 :: 130.768 CE1 :: 130.672 CE2 :: 130.672 CZ :: 129.044 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 :: 8.883 HA :: 5.075 HB2 :: 2.715 HB3 :: 2.474 HD1 :: 5.787 HD2 :: 5.787 HE1 :: 6.544 HE2 :: 6.544 HZ :: 6.458 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 :: 124.213 Ave N Shift Values>> N :: 120.69(4.18) 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 :: 172.882 CA :: 57.488 CB :: 64.810 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 6.329 HA :: 4.003 HB2 :: 3.331 HB3 :: 3.638 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 :: 119.723 Ave N Shift Values>> N :: 116.3(3.95) 1.S80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.65 T 0.34 C Shift Assignments>> C :: 174.635 CA :: 57.031 CB :: 67.005 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.912 HA :: 4.546 HB2 :: 3.346 HB3 :: 3.091 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 :: 119.420 Ave N Shift Values>> N :: 116.3(3.95) 1.I81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.62 C 0.37 C Shift Assignments>> C :: 175.862 CA :: 60.303 CB :: 38.247 CG1 :: 26.275 CG2 :: 17.607 CD1 :: 14.411 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 :: 8.081 HA :: 4.891 HB :: 2.108 HG12 :: 1.071 HG13 :: 1.071 HG21 :: 0.798 HG22 :: 0.798 HG23 :: 0.798 HD11 :: 0.808 HD12 :: 0.808 HD13 :: 0.808 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 :: 117.830 Ave N Shift Values>> N :: 121.6(4.72) 1.I82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.69 C 0.3 HN Overlap>> 1.K102 1.K102 C Shift Assignments>> C :: 175.367 CA :: 61.501 CB :: 37.279 CG1 :: 27.429 CG2 :: 17.296 CD1 :: 13.551 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 :: 8.463 HA :: 3.838 HB :: 1.766 HG12 :: 0.900 HG13 :: 1.487 HG21 :: 0.828 HG22 :: 0.828 HG23 :: 0.828 HD11 :: 0.741 HD12 :: 0.741 HD13 :: 0.741 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 :: 126.839 Ave N Shift Values>> N :: 121.6(4.72) 1.L83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.51 C 0.28 R 0.14 G 0.03 A 0.01 C Shift Assignments>> C :: 178.361 CA :: 55.975 CB :: 42.788 CG :: 27.246 CD1 :: 25.618 CD2 :: 23.369 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 :: 8.056 HA :: 3.948 HB2 :: 1.740 HB3 :: 1.394 HG :: 1.704 HD11 :: 0.913 HD12 :: 0.913 HD13 :: 0.913 HD21 :: 0.662 HD22 :: 0.662 HD23 :: 0.662 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 :: 126.622 Ave N Shift Values>> N :: 121.98(4.07) 1.G84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.27 R 0.26 L 0.25 C 0.1 F 0.03 D 0.03 Y 0.01 K 0.01 C Shift Assignments>> C :: 176.209 CA :: 44.094 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.071 HA2 :: 3.794 HA3 :: 4.850 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.595 Ave N Shift Values>> N :: 109.91(4.29) 1.N85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 N 0.24 C 0.14 Y 0.11 F 0.1 L 0.09 K 0.01 C Shift Assignments>> C :: 175.241 CA :: 54.286 CB :: 39.710 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 :: 8.822 HA :: 5.063 HB2 :: 2.794 HB3 :: 2.664 HD21 :: 6.840 HD22 :: 7.567 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 :: 121.038 ND2 :: 112.794 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.F86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.47 C 0.38 G 0.13 C Shift Assignments>> C :: 173.862 CA :: 56.688 CB :: 43.240 CD1 :: 132.800 CD2 :: 132.800 CE1 :: 129.804 CE2 :: 129.804 CZ :: 128.447 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 :: 8.683 HA :: 5.091 HB2 :: 3.275 HB3 :: 2.998 HD1 :: 7.110 HD2 :: 7.110 HE1 :: 6.805 HE2 :: 6.805 HZ :: 6.460 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 :: 118.221 Ave N Shift Values>> N :: 120.69(4.18) 1.E87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.48 E 0.33 M 0.09 I 0.08 C Shift Assignments>> C :: 173.934 CA :: 57.594 CB :: 31.593 CG :: 37.525 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 :: 8.958 HA :: 4.764 HB2 :: 1.997 HB3 :: 1.897 HG2 :: 1.851 HG3 :: 1.750 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 :: 122.879 Ave N Shift Values>> N :: 120.68(3.68) 1.E88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.79 M 0.14 E 0.05 C Shift Assignments>> C :: 173.102 CA :: 54.075 CB :: 34.404 CG :: 36.539 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 :: 9.262 HA :: 4.552 HB2 :: 1.645 HB3 :: 1.542 HG2 :: 1.917 HG3 :: 2.145 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 :: 126.686 Ave N Shift Values>> N :: 120.68(3.68) 1.E89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 M 0.22 E 0.21 C Shift Assignments>> C :: 174.871 CA :: 54.638 CB :: 32.673 CG :: 36.867 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 :: 8.238 HA :: 4.875 HB2 :: 1.770 HB3 :: 1.663 HG2 :: 2.058 HG3 :: 2.095 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 :: 120.881 Ave N Shift Values>> N :: 120.68(3.68) 1.F90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.61 C 0.38 C Shift Assignments>> C :: 174.078 CA :: 57.253 CB :: 40.900 CD1 :: 132.090 CD2 :: 132.090 CE1 :: 130.518 CE2 :: 130.518 CZ :: 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 :: 9.224 HA :: 4.632 HB2 :: 2.568 HB3 :: 2.710 HD1 :: 7.067 HD2 :: 7.067 HE1 :: 6.879 HE2 :: 6.879 HZ :: 6.539 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 :: 124.029 Ave N Shift Values>> N :: 120.69(4.18) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.53 C 0.2 G 0.15 R 0.07 A 0.02 C Shift Assignments>> C :: 175.984 CA :: 53.723 CB :: 43.723 CG :: 27.363 CD1 :: 25.185 CD2 :: 23.491 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 :: 8.879 HA :: 5.007 HB2 :: 1.800 HB3 :: 1.255 HG :: 1.589 HD11 :: 0.889 HD12 :: 0.889 HD13 :: 0.889 HD21 :: 0.778 HD22 :: 0.778 HD23 :: 0.778 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 :: 121.765 Ave N Shift Values>> N :: 121.98(4.07) 1.V92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 C 0.32 C Shift Assignments>> C :: 174.918 CA :: 61.605 CB :: 33.167 CG1 :: 22.024 CG2 :: 21.377 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 :: 9.343 HA :: 4.409 HB :: 2.102 HG11 :: 0.734 HG12 :: 0.734 HG13 :: 0.734 HG21 :: 0.920 HG22 :: 0.920 HG23 :: 0.920 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 :: 123.959 Ave N Shift Values>> N :: 121.02(4.96) 1.N93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.32 N 0.26 C 0.12 L 0.11 F 0.06 Y 0.06 K 0.03 C Shift Assignments>> C :: 174.558 CA :: 52.958 CB :: 40.368 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 :: 8.848 HA :: 4.897 HB2 :: 2.729 HB3 :: 2.729 HD21 :: 7.308 HD22 :: 7.012 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 :: 125.607 ND2 :: 114.525 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.V94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.55 C 0.44 C Shift Assignments>> C :: 176.119 CA :: 60.233 CB :: 34.137 CG1 :: 21.319 CG2 :: 21.319 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 :: 9.241 HA :: 4.890 HB :: 1.964 HG11 :: 0.840 HG12 :: 0.840 HG13 :: 0.840 HG21 :: 0.890 HG22 :: 0.890 HG23 :: 0.890 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 :: 123.642 Ave N Shift Values>> N :: 121.02(4.96) 1.N95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 N 0.19 Y 0.18 F 0.12 D 0.09 E 0.08 I 0.02 L 0.02 M 0.02 HN Overlap>> 1.L103 1.L103 C Shift Assignments>> C :: 176.289 CA :: 55.342 CB :: 38.121 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 :: 8.787 HA :: 4.420 HB2 :: 2.954 HB3 :: 2.878 HD21 :: 7.074 HD22 :: 7.727 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 :: 125.963 ND2 :: 112.897 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.G96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 C 0.08 L 0.08 R 0.02 C Shift Assignments>> C :: 174.066 CA :: 45.490 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.882 HA2 :: 3.729 HA3 :: 4.200 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.411 Ave N Shift Values>> N :: 109.91(4.29) 1.S97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.468 CA :: 54.744 CB :: 64.333 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.993 HA :: 5.102 HB2 :: 3.979 HB3 :: 3.857 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 :: 115.711 Ave N Shift Values>> N :: 116.3(3.95) 1.P98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.84 C 0.15 C Shift Assignments>> C :: 176.288 CA :: 63.997 CB :: 32.345 CG :: 26.835 CD :: 51.094 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 :: 4.540 HB2 :: 2.098 HB3 :: 2.305 HG2 :: 2.051 HG3 :: 2.096 HD2 :: 4.010 HD3 :: 3.870 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.E99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 E 0.24 M 0.21 Q 0.07 K 0.06 HN Overlap>> 1.F57 1.F57 C Shift Assignments>> C :: 174.492 CA :: 53.125 CB :: 30.700 CG :: 35.816 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 :: 7.673 HA :: 4.903 HB2 :: 1.905 HB3 :: 2.041 HG2 :: 2.256 HG3 :: 2.256 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 :: 118.610 Ave N Shift Values>> N :: 120.68(3.68) 1.P100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.73 C 0.26 C Shift Assignments>> C :: 176.343 CA :: 62.485 CB :: 32.756 CG :: 26.808 CD :: 50.766 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 :: 4.887 HB2 :: 1.697 HB3 :: 2.217 HG2 :: 1.910 HG3 :: 2.109 HD2 :: 3.825 HD3 :: 3.937 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.V101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 C Shift Assignments>> C :: 174.981 CA :: 62.344 CB :: 33.085 CG1 :: 22.170 CG2 :: 21.506 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 :: 9.013 HA :: 4.201 HB :: 1.895 HG11 :: 0.935 HG12 :: 0.935 HG13 :: 0.935 HG21 :: 0.866 HG22 :: 0.866 HG23 :: 0.866 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 :: 122.672 Ave N Shift Values>> N :: 121.02(4.96) 1.K102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 K 0.34 R 0.21 M 0.01 HN Overlap>> 1.I82 1.I82 C Shift Assignments>> C :: 174.985 CA :: 55.776 CB :: 35.716 CG :: 25.190 CD :: 29.418 CE :: 41.884 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 :: 8.522 HA :: 5.350 HB2 :: 1.636 HB3 :: 1.712 HG2 :: 1.246 HG3 :: 1.312 HD2 :: 1.552 HD3 :: 1.552 HE2 :: 2.776 HE3 :: 2.875 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 :: 126.912 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.52 C 0.19 L 0.17 A 0.08 R 0.01 HN Overlap>> 1.N95 1.N95 C Shift Assignments>> C :: 174.859 CA :: 53.829 CB :: 45.502 CG :: 27.082 CD1 :: 22.481 CD2 :: 25.601 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 :: 8.839 HA :: 4.590 HB2 :: 0.819 HB3 :: 1.323 HG :: 1.095 HD11 :: 0.339 HD12 :: 0.339 HD13 :: 0.339 HD21 :: 0.172 HD22 :: 0.172 HD23 :: 0.172 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 :: 125.932 Ave N Shift Values>> N :: 121.98(4.07) 1.T104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.93 C 0.06 C Shift Assignments>> C :: 173.106 CA :: 61.971 CB :: 69.959 CG2 :: 21.505 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 :: 8.067 HA :: 5.313 HB :: 3.900 HG21 :: 0.996 HG22 :: 0.996 HG23 :: 0.996 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 :: 123.479 Ave N Shift Values>> N :: 115.7(5.05) 1.I105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.65 C 0.34 C Shift Assignments>> C :: 173.897 CA :: 60.057 CB :: 39.992 CG1 :: 27.128 CG2 :: 17.685 CD1 :: 13.576 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 :: 9.279 HA :: 5.234 HB :: 1.452 HG12 :: 0.791 HG13 :: 1.528 HG21 :: 0.802 HG22 :: 0.802 HG23 :: 0.802 HD11 :: 0.208 HD12 :: 0.208 HD13 :: 0.208 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 :: 125.555 Ave N Shift Values>> N :: 121.6(4.72) 1.R106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.52 G 0.41 R 0.03 K 0.02 C Shift Assignments>> C :: 172.851 CA :: 53.231 CB :: 35.521 CG :: 26.595 CD :: 44.022 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 :: 8.933 HA :: 4.933 HB2 :: 1.503 HB3 :: 1.713 HG2 :: 1.441 HG3 :: 1.383 HD2 :: 3.038 HD3 :: 2.984 HE :: 7.289 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 :: 126.337 NE :: 83.476 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.G107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.06 R 0.01 C Shift Assignments>> C :: 171.257 CA :: 45.842 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 6.546 HA2 :: 3.350 HA3 :: 3.801 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.251 Ave N Shift Values>> N :: 109.91(4.29) 1.C108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.16 Q 0.16 E 0.15 H 0.13 C 0.13 R 0.11 I 0.06 M 0.03 L 0.02 C Shift Assignments>> C :: 172.978 CA :: 57.840 CB :: 28.964 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.241 HA :: 4.863 HB2 :: 2.460 HB3 :: 2.761 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 120.081 Ave N Shift Values>> N :: 119.95(4.79) 1.V109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.66 C 0.33 C Shift Assignments>> C :: 177.071 CA :: 61.253 CB :: 32.098 CG1 :: 21.483 CG2 :: 21.466 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 :: 8.181 HA :: 5.091 HB :: 2.697 HG11 :: 0.740 HG12 :: 0.740 HG13 :: 0.740 HG21 :: 1.211 HG22 :: 1.211 HG23 :: 1.211 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 :: 130.145 Ave N Shift Values>> N :: 121.02(4.96) 1.I110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.53 C 0.45 C Shift Assignments>> C :: 174.256 CA :: 59.529 CB :: 41.390 CG1 :: 25.952 CG2 :: 18.940 CD1 :: 13.985 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 :: 9.085 HA :: 4.697 HB :: 1.972 HG12 :: 0.707 HG13 :: 1.255 HG21 :: 0.896 HG22 :: 0.896 HG23 :: 0.896 HD11 :: 0.702 HD12 :: 0.702 HD13 :: 0.702 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 :: 124.689 Ave N Shift Values>> N :: 121.6(4.72) 1.G111 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.28 L 0.26 G 0.24 C 0.1 D 0.03 F 0.03 Y 0.02 K 0.01 C Shift Assignments>> C :: 170.785 CA :: 44.012 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.396 HA2 :: 3.726 HA3 :: 4.360 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.618 Ave N Shift Values>> N :: 109.91(4.29) 1.P112 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.89 C 0.1 C Shift Assignments>> CA :: 64.682 CB :: 32.409 CG :: 27.140 CD :: 49.527 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 :: 4.365 HB2 :: 2.153 HB3 :: 1.940 HG2 :: 1.999 HG3 :: 1.999 HD2 :: 3.634 HD3 :: 3.528 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: 111 #Clerical: 0 #Suspicious: 1 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 106 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 6 Shift Relative Order (SRO) Results: #Consistent: 112 #Suspicious: 0 C Shift Results: #Consistent: 484 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 750 #Duplicate: 0 #Unknown: 0 #Suspicious: 6 #Anomalous: 0 N Shift Results: #Consistent: 107 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.L34 HD11 = -0.535(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3427e-06 1.L34 HD12 = -0.535(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3427e-06 1.L34 HD13 = -0.535(S), Expected = 0.77, Std = 0.2700, ChiSquare = 1.3427e-06 1.L34 HD21 = -0.623(S), Expected = 0.76, Std = 0.2800, ChiSquare = 7.8409e-07 1.L34 HD22 = -0.623(S), Expected = 0.76, Std = 0.2800, ChiSquare = 7.8409e-07 1.L34 HD23 = -0.623(S), Expected = 0.76, Std = 0.2800, ChiSquare = 7.8409e-07