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: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> C :: 174.916 CA :: 58.759 CB :: 63.633 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.452 HB2 :: 3.861 HB3 :: 3.861 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 0.75 L 0.1 C 0.08 R 0.04 C Shift Assignments>> C :: 173.656 CA :: 45.210 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.337 HA2 :: 3.895 HA3 :: 3.885 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.455 Ave N Shift Values>> N :: 109.91(4.29) 1.F8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.58 C 0.41 C Shift Assignments>> C :: 175.510 CA :: 57.766 CB :: 39.650 CD1 :: 131.723 CD2 :: 131.723 CE1 :: 130.903 CE2 :: 130.903 CZ :: 129.388 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 :: 8.060 HA :: 4.623 HB2 :: 3.025 HB3 :: 3.081 HD1 :: 7.222 HD2 :: 7.222 HE1 :: 7.258 HE2 :: 7.258 HZ :: 7.232 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 :: 120.258 Ave N Shift Values>> N :: 120.69(4.18) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.71 C 0.28 C Shift Assignments>> C :: 175.387 CA :: 62.030 CB :: 32.976 CG1 :: 21.045 CG2 :: 20.770 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 :: 8.031 HA :: 4.030 HB :: 1.943 HG11 :: 0.862 HG12 :: 0.862 HG13 :: 0.862 HG21 :: 0.891 HG22 :: 0.891 HG23 :: 0.891 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 :: 123.468 Ave N Shift Values>> N :: 121.02(4.96) 1.K10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.37 R 0.18 M 0.03 C Shift Assignments>> C :: 176.518 CA :: 56.286 CB :: 33.190 CG :: 24.840 CD :: 29.363 CE :: 42.133 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 :: 8.369 HA :: 4.327 HB2 :: 1.740 HB3 :: 1.816 HG2 :: 1.448 HG3 :: 1.395 HD2 :: 1.702 HD3 :: 1.702 HE2 :: 2.995 HE3 :: 2.995 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 :: 126.177 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.T11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.92 C 0.07 C Shift Assignments>> C :: 174.465 CA :: 61.762 CB :: 69.978 CG2 :: 21.780 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 :: 8.295 HA :: 4.344 HB :: 4.187 HG21 :: 1.176 HG22 :: 1.176 HG23 :: 1.176 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 :: 117.141 Ave N Shift Values>> N :: 115.7(5.05) 1.V12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.73 C 0.26 HN Overlap>> 1.L23 1.L23 C Shift Assignments>> C :: 175.903 CA :: 62.243 CB :: 32.889 CG1 :: 21.209 CG2 :: 21.208 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 :: 8.221 HA :: 4.124 HB :: 2.057 HG11 :: 0.919 HG12 :: 0.919 HG13 :: 0.919 HG21 :: 0.918 HG22 :: 0.918 HG23 :: 0.918 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 :: 122.431 Ave N Shift Values>> N :: 121.02(4.96) 1.E13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 M 0.12 K 0.06 I 0.04 Q 0.03 C Shift Assignments>> C :: 175.936 CA :: 56.407 CB :: 30.510 CG :: 36.370 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 :: 8.466 HA :: 4.267 HB2 :: 2.017 HB3 :: 1.871 HG2 :: 2.227 HG3 :: 2.227 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 :: 124.654 Ave N Shift Values>> N :: 120.68(3.68) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 L 0.19 K 0.12 C 0.11 N 0.09 F 0.08 Y 0.07 R 0.03 HN Overlap>> 1.V24 1.V24 C Shift Assignments>> C :: 175.403 CA :: 54.416 CB :: 41.097 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 :: 8.293 HA :: 4.474 HB2 :: 2.524 HB3 :: 2.524 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 :: 122.071 Ave N Shift Values>> N :: 120.73(4.2) 1.K15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.38 R 0.14 M 0.02 C Shift Assignments>> C :: 175.691 CA :: 55.614 CB :: 34.009 CG :: 24.797 CD :: 29.071 CE :: 41.929 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 :: 7.849 HA :: 4.322 HB2 :: 1.554 HB3 :: 1.505 HG2 :: 1.198 HG3 :: 1.263 HD2 :: 1.554 HD3 :: 1.554 HE2 :: 2.850 HE3 :: 2.907 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 :: 119.787 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Y16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.61 C 0.38 C Shift Assignments>> C :: 174.395 CA :: 56.875 CB :: 40.949 CD1 :: 133.065 CD2 :: 133.065 CE1 :: 118.128 CE2 :: 118.128 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 :: 8.472 HA :: 4.657 HB2 :: 2.599 HB3 :: 3.030 HD1 :: 7.046 HD2 :: 7.046 HE1 :: 6.745 HE2 :: 6.745 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 :: 120.060 Ave N Shift Values>> N :: 120.79(4.69) 1.K17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.38 R 0.16 M 0.02 C Shift Assignments>> C :: 175.436 CA :: 54.740 CB :: 35.048 CG :: 24.888 CD :: 29.410 CE :: 41.886 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 :: 8.232 HA :: 4.822 HB2 :: 1.493 HB3 :: 1.450 HG2 :: 1.217 HG3 :: 1.134 HD2 :: 1.525 HD3 :: 1.578 HE2 :: 2.850 HE3 :: 2.850 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 :: 120.264 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 R 0.14 E 0.14 V 0.1 H 0.09 K 0.09 M 0.08 Q 0.06 I 0.05 P 0.01 C Shift Assignments>> C :: 177.894 CA :: 59.262 CB :: 31.230 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.691 HA :: 4.084 HB2 :: 2.867 HB3 :: 3.388 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 :: 125.553 Ave N Shift Values>> N :: 119.95(4.79) 1.E19 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.31 E 0.3 K 0.15 Q 0.1 I 0.09 M 0.02 C Shift Assignments>> C :: 175.995 CA :: 58.177 CB :: 28.995 CG :: 35.625 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 :: 8.673 HA :: 3.950 HB2 :: 1.294(S) HB3 :: 1.755 HG2 :: 1.965 HG3 :: 2.366 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 :: 128.965 Ave N Shift Values>> N :: 120.68(3.68) 1.K20 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> C 0.36 K 0.34 R 0.26 G 0.02 M 0.01 C Shift Assignments>> C :: 176.349 CA :: 58.448 CB :: 33.228 CG :: 25.744 CD :: 29.036 CE :: 42.626 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 :: 8.949 HA :: 4.586 HB2 :: 1.955 HB3 :: 2.893(S) HG2 :: 1.559 HG3 :: 1.428 HD2 :: 1.725 HD3 :: 1.852 HE2 :: 3.018 HE3 :: 3.018 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 :: 120.726 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.22 V 0.15 K 0.13 R 0.11 M 0.1 E 0.09 H 0.07 Q 0.04 I 0.02 P 0.01 C Shift Assignments>> C :: 176.355 CA :: 59.379 CB :: 32.178 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.502 HA :: 4.702 HB2 :: 2.611 HB3 :: 3.218 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 :: 118.544 Ave N Shift Values>> N :: 119.95(4.79) 1.H22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.55 C 0.44 C Shift Assignments>> C :: 173.397 CA :: 57.207 CB :: 26.974 CD2 :: 119.192 CE1 :: 137.128 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 :: 7.590 HA :: 4.544 HB2 :: 3.345 HB3 :: 3.590 HD2 :: 7.049 HE1 :: 8.192 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 :: 115.118 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.26 G 0.08 R 0.06 HN Overlap>> 1.V12 1.V12 C Shift Assignments>> C :: 176.747 CA :: 55.480 CB :: 43.287 CG :: 26.795 CD1 :: 24.825 CD2 :: 23.843 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 :: 8.222 HA :: 4.454 HB2 :: 1.466 HB3 :: 1.970 HG :: 1.867 HD11 :: 1.024 HD12 :: 1.024 HD13 :: 1.024 HD21 :: 0.960 HD22 :: 0.960 HD23 :: 0.960 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 :: 122.402 Ave N Shift Values>> N :: 121.98(4.07) 1.V24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.82 C 0.17 HN Overlap>> 1.D14 1.D14 C Shift Assignments>> C :: 175.985 CA :: 63.332 CB :: 31.538 CG1 :: 22.019 CG2 :: 21.586 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 :: 8.211 HA :: 4.186 HB :: 1.957 HG11 :: 0.983 HG12 :: 0.983 HG13 :: 0.983 HG21 :: 0.860 HG22 :: 0.860 HG23 :: 0.860 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 :: 122.135 Ave N Shift Values>> N :: 121.02(4.96) 1.L25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.39 G 0.33 C 0.2 R 0.05 A 0.01 C Shift Assignments>> C :: 176.310 CA :: 54.282 CB :: 44.532 CG :: 26.721 CD1 :: 26.742 CD2 :: 24.023 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 :: 8.459 HA :: 4.603 HB2 :: 1.351 HB3 :: 1.675 HG :: 1.544 HD11 :: 0.722 HD12 :: 0.722 HD13 :: 0.722 HD21 :: 0.803 HD22 :: 0.803 HD23 :: 0.803 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 :: 126.939 Ave N Shift Values>> N :: 121.98(4.07) 1.C26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.19 C 0.15 K 0.13 R 0.12 E 0.11 Q 0.11 H 0.09 L 0.02 V 0.01 M 0.01 C Shift Assignments>> C :: 174.829 CA :: 59.428 CB :: 28.401 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.503 HA :: 4.697 HB2 :: 3.013 HB3 :: 2.938 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 :: 119.343 Ave N Shift Values>> N :: 119.95(4.79) 1.S27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.99 C Shift Assignments>> CA :: 60.357 CB :: 63.062 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.693 HB2 :: 3.938 HB3 :: 3.853 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.P28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.8 C 0.19 C Shift Assignments>> C :: 176.771 CA :: 63.094 CB :: 32.499 CG :: 26.848 CD :: 50.290 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 :: 4.397 HB2 :: 1.848 HB3 :: 1.848 HG2 :: 1.748 HG3 :: 1.868 HD2 :: 3.727 HD3 :: 3.465 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.K29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.42 C 0.33 R 0.19 M 0.02 G 0.01 C Shift Assignments>> C :: 175.386 CA :: 54.697 CB :: 33.187 CG :: 24.338 CD :: 28.231 CE :: 42.216 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 :: 8.667 HA :: 4.557 HB2 :: 1.665 HB3 :: 1.791 HG2 :: 1.468 HG3 :: 1.400 HD2 :: 1.704 HD3 :: 1.617 HE2 :: 2.995 HE3 :: 2.995 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 :: 120.677 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.38 C 0.32 Q 0.15 E 0.1 K 0.03 C Shift Assignments>> C :: 175.878 CA :: 54.518 CB :: 32.076 CG :: 34.212 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 :: 8.866 HA :: 5.167 HB2 :: 1.609 HB3 :: 1.795 HG2 :: 1.983 HG3 :: 2.288 HE21 :: 7.461 HE22 :: 6.754 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 :: 122.403 NE2 :: 111.702 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.T31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.57 C 0.42 C Shift Assignments>> C :: 177.729 CA :: 60.528 CB :: 70.324 CG2 :: 23.935 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 :: 8.813 HA :: 4.711 HB :: 4.810 HG21 :: 1.362 HG22 :: 1.362 HG23 :: 1.362 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 :: 114.130 Ave N Shift Values>> N :: 115.7(5.05) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 E 0.32 I 0.26 K 0.03 M 0.02 C Shift Assignments>> C :: 177.241 CA :: 59.486 CB :: 29.819 CG :: 37.023 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 :: 9.479 HA :: 4.113 HB2 :: 2.157 HB3 :: 2.157 HG2 :: 2.346 HG3 :: 2.427 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 :: 123.067 Ave N Shift Values>> N :: 120.68(3.68) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.17 R 0.15 H 0.15 Q 0.14 C 0.14 K 0.11 M 0.05 I 0.03 V 0.01 C Shift Assignments>> C :: 174.911 CA :: 57.596 CB :: 29.934 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.587 HA :: 4.565 HB2 :: 2.763 HB3 :: 3.365 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 :: 112.802 Ave N Shift Values>> N :: 119.95(4.79) 1.G34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 L 0.08 C 0.07 R 0.03 C Shift Assignments>> C :: 173.905 CA :: 45.368 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.797 HA2 :: 3.912 HA3 :: 3.560 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.974 Ave N Shift Values>> N :: 109.91(4.29) 1.H35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.66 H 0.33 C Shift Assignments>> C :: 173.067 CA :: 59.101 CB :: 32.971 CD2 :: 119.140 CE1 :: 138.489 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 :: 7.798 HA :: 4.752 HB2 :: 2.754 HB3 :: 3.318 HD2 :: 7.181 HE1 :: 7.743 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 :: 121.453 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.R36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.36 R 0.3 K 0.24 G 0.07 C Shift Assignments>> C :: 173.680 CA :: 55.199 CB :: 32.708 CG :: 28.457 CD :: 43.349 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 :: 8.634 HA :: 5.075 HB2 :: 1.321 HB3 :: 1.707 HG2 :: 1.417 HG3 :: 1.237 HD2 :: 2.603 HD3 :: 2.738 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 :: 120.490 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.F37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.7 C 0.17 F 0.12 C Shift Assignments>> C :: 175.599 CA :: 56.065 CB :: 45.275 CD1 :: 131.863 CD2 :: 131.863 CE1 :: 131.884 CE2 :: 131.884 CZ :: 129.824 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 :: 8.536 HA :: 5.944 HB2 :: 3.252 HB3 :: 2.552 HD1 :: 7.136 HD2 :: 7.136 HE1 :: 7.388 HE2 :: 7.388 HZ :: 7.843 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 :: 116.539 Ave N Shift Values>> N :: 120.69(4.18) 1.C38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.17 R 0.15 M 0.14 K 0.14 E 0.13 H 0.11 Q 0.07 V 0.04 I 0.01 C Shift Assignments>> C :: 175.387 CA :: 57.736 CB :: 31.605 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.819 HA :: 4.872 HB2 :: 3.005 HB3 :: 3.475 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 :: 122.007 Ave N Shift Values>> N :: 119.95(4.79) 1.E39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 I 0.31 E 0.29 K 0.03 M 0.01 C Shift Assignments>> C :: 179.271 CA :: 60.359 CB :: 29.647 CG :: 36.614 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 :: 8.847 HA :: 3.913 HB2 :: 2.098 HB3 :: 2.149 HG2 :: 2.390 HG3 :: 2.321 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 :: 119.198 Ave N Shift Values>> N :: 120.68(3.68) 1.S40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 178.153 CA :: 61.762 CB :: 62.630 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.368 HA :: 4.328 HB2 :: 4.050 HB3 :: 4.050 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 :: 115.493 Ave N Shift Values>> N :: 116.3(3.95) 1.C41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.34 V 0.3 P 0.27 C 0.07 C Shift Assignments>> C :: 178.011 CA :: 65.469 CB :: 29.867 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.286 HA :: 4.039 HB2 :: 2.856 HB3 :: 3.318 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 :: 127.424 Ave N Shift Values>> N :: 119.95(4.79) 1.M42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.47 M 0.46 A 0.05 C Shift Assignments>> C :: 177.418 CA :: 57.145 CB :: 30.947 CG :: 31.734 CE :: 17.220 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 :: 8.897 HA :: 4.167 HB2 :: 1.941 HB3 :: 2.177 HG2 :: 2.360 HG3 :: 2.530 HE1 :: 1.755 HE2 :: 1.755 HE3 :: 1.755 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 :: 118.944 Ave N Shift Values>> N :: 120.1(3.88) 1.A43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.33 I 0.04 C 0.02 C Shift Assignments>> C :: 180.756 CA :: 55.096 CB :: 17.625 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.966 HA :: 3.996 HB1 :: 1.483 HB2 :: 1.483 HB3 :: 1.483 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.130 Ave N Shift Values>> N :: 123.23(3.7) 1.A44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.38 I 0.03 C 0.02 C Shift Assignments>> C :: 181.445 CA :: 54.842 CB :: 17.803 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.589 HA :: 4.096 HB1 :: 1.495 HB2 :: 1.495 HB3 :: 1.495 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 120.542 Ave N Shift Values>> N :: 123.23(3.7) 1.L45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.36 R 0.03 C Shift Assignments>> C :: 180.469 CA :: 58.257 CB :: 41.796 CG :: 26.652 CD1 :: 24.503 CD2 :: 22.909 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 :: 8.324 HA :: 3.977 HB2 :: 1.033 HB3 :: 1.877 HG :: 1.639 HD11 :: 0.201 HD12 :: 0.201 HD13 :: 0.201 HD21 :: 0.704 HD22 :: 0.704 HD23 :: 0.704 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 :: 121.043 Ave N Shift Values>> N :: 121.98(4.07) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.35 R 0.04 A 0.02 C Shift Assignments>> C :: 177.503 CA :: 56.700 CB :: 41.390 CG :: 26.610 CD1 :: 25.792 CD2 :: 22.370 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 :: 8.295 HA :: 3.963 HB2 :: 1.492 HB3 :: 1.813 HG :: 1.760 HD11 :: 0.811 HD12 :: 0.811 HD13 :: 0.811 HD21 :: 0.705 HD22 :: 0.705 HD23 :: 0.705 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 :: 116.671 Ave N Shift Values>> N :: 121.98(4.07) 1.S47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.369 CA :: 58.950 CB :: 63.646 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.495 HA :: 4.464 HB2 :: 4.025 HB3 :: 3.948 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 :: 112.891 Ave N Shift Values>> N :: 116.3(3.95) 1.S48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 173.829 CA :: 57.820 CB :: 64.741 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.320 HA :: 4.539 HB2 :: 3.873 HB3 :: 4.050 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 :: 117.270 Ave N Shift Values>> N :: 116.3(3.95) 1.S49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.092 CA :: 60.320 CB :: 63.058 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.590 HA :: 4.290 HB2 :: 3.941 HB3 :: 3.941 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 :: 116.367 Ave N Shift Values>> N :: 116.3(3.95) 1.S50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 175.145 CA :: 55.299 CB :: 63.039 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.137 HA :: 4.658 HB2 :: 3.801 HB3 :: 3.637 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 :: 114.984 Ave N Shift Values>> N :: 116.3(3.95) 1.P51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.81 C 0.18 C Shift Assignments>> C :: 176.850 CA :: 63.231 CB :: 31.734 CG :: 27.475 CD :: 50.101 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 :: 4.278 HB2 :: 1.959 HB3 :: 2.038 HG2 :: 2.028 HG3 :: 2.091 HD2 :: 3.536 HD3 :: 3.520 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.K52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 K 0.29 R 0.21 G 0.02 M 0.01 HN Overlap>> 1.V61 1.V61 C Shift Assignments>> C :: 174.591 CA :: 54.417 CB :: 36.399 CG :: 24.784 CD :: 29.034 CE :: 42.234 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 :: 8.145 HA :: 4.721 HB2 :: 1.462 HB3 :: 1.359 HG2 :: 1.187 HG3 :: 1.310 HD2 :: 1.549 HD3 :: 1.633 HE2 :: 2.940 HE3 :: 2.940 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 :: 124.340 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.C53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.2 V 0.19 I 0.11 R 0.1 E 0.1 P 0.07 H 0.06 K 0.05 M 0.04 Q 0.04 C Shift Assignments>> C :: 178.008 CA :: 60.584 CB :: 30.982 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.795 HA :: 3.841 HB2 :: 2.985 HB3 :: 3.152 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 :: 123.681 Ave N Shift Values>> N :: 119.95(4.79) 1.T54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.95 C 0.04 C Shift Assignments>> C :: 174.684 CA :: 65.315 CB :: 68.935 CG2 :: 23.084 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 :: 6.926 HA :: 3.969 HB :: 4.094 HG21 :: 1.357 HG22 :: 1.357 HG23 :: 1.357 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 :: 121.066 Ave N Shift Values>> N :: 115.7(5.05) 1.A55 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> A 0.53 M 0.42 C 0.02 I 0.01 C Shift Assignments>> C :: 179.004 CA :: 53.979 CB :: 17.909 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.964 HA :: 4.332 HB1 :: 0.539(S) HB2 :: 0.539(S) HB3 :: 0.539(S) Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.442 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>> C 0.22 K 0.17 M 0.13 V 0.11 Q 0.11 R 0.08 E 0.06 H 0.06 I 0.01 C Shift Assignments>> C :: 175.759 CA :: 58.730 CB :: 32.857 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.053 HA :: 5.035 HB2 :: 3.408 HB3 :: 2.626 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 :: 116.614 Ave N Shift Values>> N :: 119.95(4.79) 1.Q57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.38 K 0.29 Q 0.13 R 0.07 I 0.02 E 0.02 M 0.02 V 0.01 C Shift Assignments>> C :: 174.457 CA :: 58.102 CB :: 25.828 CG :: 34.026 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 :: 8.086 HA :: 4.043 HB2 :: 2.427 HB3 :: 2.367 HG2 :: 2.302 HG3 :: 2.204 HE21 :: 7.238 HE22 :: 6.565 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 :: 116.071 NE2 :: 113.112 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.41 E 0.37 I 0.11 M 0.06 K 0.02 C Shift Assignments>> C :: 177.159 CA :: 57.201 CB :: 30.452 CG :: 37.468 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 :: 8.108 HA :: 4.298 HB2 :: 2.109 HB3 :: 2.178 HG2 :: 2.497 HG3 :: 2.497 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 :: 120.756 Ave N Shift Values>> N :: 120.68(3.68) 1.S59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.768 CA :: 59.922 CB :: 63.455 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.835 HA :: 4.470 HB2 :: 3.849 HB3 :: 3.849 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 :: 118.332 Ave N Shift Values>> N :: 116.3(3.95) 1.I60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.68 C 0.31 C Shift Assignments>> C :: 175.027 CA :: 60.853 CB :: 39.335 CG1 :: 27.217 CG2 :: 17.707 CD1 :: 14.083 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 :: 7.744 HA :: 4.227 HB :: 1.468 HG12 :: 1.352 HG13 :: 0.883 HG21 :: 0.750 HG22 :: 0.750 HG23 :: 0.750 HD11 :: 0.463 HD12 :: 0.463 HD13 :: 0.463 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 :: 123.641 Ave N Shift Values>> N :: 121.6(4.72) 1.V61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.67 C 0.32 HN Overlap>> 1.K52 1.K52 C Shift Assignments>> C :: 176.433 CA :: 61.536 CB :: 32.848 CG1 :: 21.548 CG2 :: 20.738 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 :: 8.145 HA :: 4.131 HB :: 2.009 HG11 :: 0.949 HG12 :: 0.949 HG13 :: 0.949 HG21 :: 0.925 HG22 :: 0.925 HG23 :: 0.925 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 :: 124.443 Ave N Shift Values>> N :: 121.02(4.96) 1.K62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.38 R 0.17 M 0.02 G 0.01 C Shift Assignments>> C :: 176.658 CA :: 58.454 CB :: 32.907 CG :: 24.745 CD :: 29.363 CE :: 42.298 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 :: 8.577 HA :: 4.019 HB2 :: 1.820 HB3 :: 1.820 HG2 :: 1.446 HG3 :: 1.395 HD2 :: 1.695 HD3 :: 1.695 HE2 :: 2.993 HE3 :: 2.993 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 :: 126.627 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.16 C 0.12 F 0.11 N 0.11 Y 0.1 K 0.09 R 0.01 C Shift Assignments>> C :: 175.948 CA :: 54.814 CB :: 40.638 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 :: 8.300 HA :: 4.548 HB2 :: 2.683 HB3 :: 2.625 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 :: 118.039 Ave N Shift Values>> N :: 120.73(4.2) 1.K64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.41 C 0.35 R 0.18 M 0.02 G 0.01 C Shift Assignments>> C :: 175.725 CA :: 55.515 CB :: 33.123 CG :: 24.717 CD :: 28.839 CE :: 42.216 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 :: 7.977 HA :: 4.363 HB2 :: 1.709 HB3 :: 1.904 HG2 :: 1.366 HG3 :: 1.266 HD2 :: 1.662 HD3 :: 1.605 HE2 :: 2.939 HE3 :: 2.939 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 :: 119.644 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.74 C 0.25 C Shift Assignments>> C :: 175.090 CA :: 62.409 CB :: 32.738 CG1 :: 21.519 CG2 :: 21.357 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 :: 7.576 HA :: 4.229 HB :: 1.994 HG11 :: 0.875 HG12 :: 0.875 HG13 :: 0.875 HG21 :: 0.889 HG22 :: 0.889 HG23 :: 0.889 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 :: 121.417 Ave N Shift Values>> N :: 121.02(4.96) 1.F66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.62 C 0.37 C Shift Assignments>> C :: 179.765 CA :: 58.859 CB :: 40.854 CD1 :: 132.286 CD2 :: 132.286 CE1 :: 131.585 CE2 :: 131.585 CZ :: 129.814 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 :: 8.207 HA :: 4.549 HB2 :: 2.963 HB3 :: 3.093 HD1 :: 7.239 HD2 :: 7.239 HE1 :: 7.343 HE2 :: 7.343 HZ :: 7.303 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 :: 130.144 Ave N Shift Values>> N :: 120.69(4.18) 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 63 #Clerical: 0 #Suspicious: 3 #Anomalous: 0 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 61 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 5 Shift Relative Order (SRO) Results: #Consistent: 66 #Suspicious: 0 C Shift Results: #Consistent: 270 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 H Shift Results: #Consistent: 408 #Duplicate: 0 #Unknown: 0 #Suspicious: 5 #Anomalous: 0 N Shift Results: #Consistent: 59 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.E19 HB2 = 1.294(S), Expected = 2.04, Std = 0.2200, ChiSquare = 6.9661e-04 1.K20 HB3 = 2.893(S), Expected = 1.78, Std = 0.2600, ChiSquare = 1.8625e-05 1.A55 HB1 = 0.539(S), Expected = 1.38, Std = 0.2500, ChiSquare = 7.6822e-04 1.A55 HB2 = 0.539(S), Expected = 1.38, Std = 0.2500, ChiSquare = 7.6822e-04 1.A55 HB3 = 0.539(S), Expected = 1.38, Std = 0.2500, ChiSquare = 7.6822e-04