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 :: 174.977 CA :: 58.497 CB :: 63.703 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.473 HB2 :: 3.894 HB3 :: 3.894 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 0.76 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 173.844 CA :: 45.268 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.411 HA2 :: 3.971 HA3 :: 3.971 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.913 Ave N Shift Values>> N :: 109.91(4.29) 1.V8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.69 C 0.3 HN Overlap>> 1.F62 1.F62 C Shift Assignments>> C :: 176.043 CA :: 61.763 CB :: 32.729 CG1 :: 21.152 CG2 :: 20.409 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 :: 7.953 HA :: 4.168 HB :: 2.062 HG11 :: 0.900 HG12 :: 0.900 HG13 :: 0.900 HG21 :: 0.885 HG22 :: 0.885 HG23 :: 0.885 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 :: 118.824 Ave N Shift Values>> N :: 121.02(4.96) 1.E9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 E 0.31 K 0.12 M 0.09 Q 0.08 I 0.01 C Shift Assignments>> C :: 174.435 CA :: 54.336 CB :: 29.738 CG :: 35.932 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 :: 8.475 HA :: 4.579 HB2 :: 2.020 HB3 :: 1.880 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 :: 126.428 Ave N Shift Values>> N :: 120.68(3.68) 1.P10 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 :: 176.670 CA :: 63.056 CB :: 32.048 CG :: 27.370 CD :: 50.675 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 :: 4.439 HB2 :: 2.238 HB3 :: 1.844 HG2 :: 1.973 HG3 :: 1.973 HD2 :: 3.831 HD3 :: 3.693 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.V11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.54 C 0.45 HN Overlap>> 1.L73 1.Q54 1.L73 1.Q54 C Shift Assignments>> C :: 174.948 CA :: 59.892 CB :: 32.421 CG1 :: 20.409 CG2 :: 21.152 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 :: 8.260 HA :: 4.378 HB :: 2.057 HG11 :: 0.959 HG12 :: 0.959 HG13 :: 0.959 HG21 :: 0.980 HG22 :: 0.980 HG23 :: 0.980 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 :: 121.854 Ave N Shift Values>> N :: 121.02(4.96) 1.P12 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 :: 176.637 CA :: 63.247 CB :: 32.193 CG :: 27.275 CD :: 50.867 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 :: 2.270 HB3 :: 1.877 HG2 :: 1.980 HG3 :: 1.980 HD2 :: 3.839 HD3 :: 3.630 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.D13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.26 L 0.19 K 0.13 C 0.11 F 0.09 N 0.08 Y 0.07 R 0.03 C Shift Assignments>> C :: 176.983 CA :: 54.591 CB :: 41.148 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 :: 8.449 HA :: 4.596 HB2 :: 2.665 HB3 :: 2.665 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 :: 120.782 Ave N Shift Values>> N :: 120.73(4.2) 1.T14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.94 C 0.05 C Shift Assignments>> C :: 175.063 CA :: 62.753 CB :: 69.342 CG2 :: 21.675 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 :: 8.068 HA :: 4.165 HB :: 4.231 HG21 :: 1.163 HG22 :: 1.163 HG23 :: 1.163 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 :: 113.765 Ave N Shift Values>> N :: 115.7(5.05) 1.H15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> H 0.54 C 0.45 C Shift Assignments>> C :: 175.542 CA :: 56.795 CB :: 30.202 CD2 :: 119.836 CE1 :: 138.150 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>> HA :: 4.568 HB2 :: 3.116 HB3 :: 3.116 HD2 :: 7.020 HE1 :: 7.932 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.28 R 0.06 A 0.01 G 0.01 C Shift Assignments>> C :: 177.184 CA :: 55.182 CB :: 41.956 CG :: 26.808 CD1 :: 25.362 CD2 :: 23.629 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 :: 8.006 HA :: 4.264 HB2 :: 1.533 HB3 :: 1.625 HG :: 1.376 HD11 :: 0.873 HD12 :: 0.873 HD13 :: 0.873 HD21 :: 0.798 HD22 :: 0.798 HD23 :: 0.798 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 :: 121.719 Ave N Shift Values>> N :: 121.98(4.07) 1.R17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.43 C 0.36 K 0.11 G 0.07 C Shift Assignments>> C :: 176.650 CA :: 56.466 CB :: 30.709 CG :: 27.337 CD :: 43.429 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 :: 8.097 HA :: 4.282 HB2 :: 1.877 HB3 :: 1.777 HG2 :: 1.652 HG3 :: 1.613 HD2 :: 3.182 HD3 :: 3.182 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 :: 120.068 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.G18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.07 R 0.02 C Shift Assignments>> C :: 173.638 CA :: 45.420 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.303 HA2 :: 3.986 HA3 :: 3.914 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.822 Ave N Shift Values>> N :: 109.91(4.29) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.7 C 0.29 C Shift Assignments>> C :: 175.893 CA :: 61.270 CB :: 38.776 CG1 :: 27.334 CG2 :: 17.712 CD1 :: 13.270 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 :: 8.016 HA :: 4.263 HB :: 1.858 HG12 :: 1.485 HG13 :: 1.140 HG21 :: 0.913 HG22 :: 0.913 HG23 :: 0.913 HD11 :: 0.838 HD12 :: 0.838 HD13 :: 0.838 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 :: 120.655 Ave N Shift Values>> N :: 121.6(4.72) 1.T20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.84 C 0.15 C Shift Assignments>> C :: 174.038 CA :: 60.608 CB :: 70.942 CG2 :: 22.196 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 :: 8.119 HA :: 4.841 HB :: 4.080 HG21 :: 1.129 HG22 :: 1.129 HG23 :: 1.129 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 :: 118.063 Ave N Shift Values>> N :: 115.7(5.05) 1.C21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.24 C 0.17 E 0.12 K 0.11 Q 0.09 R 0.08 H 0.08 V 0.03 M 0.01 P 0.01 C Shift Assignments>> C :: 175.776 CA :: 60.098 CB :: 28.909 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.522 HA :: 3.882 HB2 :: 3.611 HB3 :: 2.709 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 :: 125.646 Ave N Shift Values>> N :: 119.95(4.79) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.56 C 0.33 R 0.08 G 0.01 C Shift Assignments>> C :: 178.126 CA :: 57.505 CB :: 42.184 CG :: 27.047 CD1 :: 24.980 CD2 :: 23.381 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 :: 8.413 HA :: 4.077 HB2 :: 1.530 HB3 :: 1.727 HG :: 1.775 HD11 :: 0.944 HD12 :: 0.944 HD13 :: 0.944 HD21 :: 0.884 HD22 :: 0.884 HD23 :: 0.884 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 :: 128.651 Ave N Shift Values>> N :: 121.98(4.07) 1.D23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.26 R 0.17 K 0.16 D 0.14 C 0.1 F 0.06 Y 0.05 N 0.01 G 0.01 HN Overlap>> 1.N30 1.N30 C Shift Assignments>> C :: 175.703 CA :: 55.247 CB :: 42.435 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 :: 8.636 HA :: 4.532 HB2 :: 1.958 HB3 :: 2.089 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 :: 120.022 Ave N Shift Values>> N :: 120.73(4.2) 1.H24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.53 C 0.46 C Shift Assignments>> C :: 173.812 CA :: 56.568 CB :: 30.758 CD2 :: 119.948 CE1 :: 137.164 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 :: 7.602 HA :: 4.740 HB2 :: 3.555 HB3 :: 3.079 HD2 :: 7.199 HE1 :: 8.014 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 :: 122.994 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.E25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.32 C 0.32 K 0.11 I 0.11 Q 0.07 M 0.04 HN Overlap>> 1.E70 1.E70 1.N75 1.N75 C Shift Assignments>> C :: 176.714 CA :: 58.791 CB :: 29.589 CG :: 35.762 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 :: 8.316 HA :: 4.199 HB2 :: 2.001 HB3 :: 2.001 HG2 :: 2.228 HG3 :: 2.228 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 :: 119.952 Ave N Shift Values>> N :: 120.68(3.68) 1.N26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.36 D 0.19 C 0.17 Y 0.1 F 0.08 L 0.04 E 0.01 HN Overlap>> 1.S57 1.S57 C Shift Assignments>> C :: 174.887 CA :: 53.837 CB :: 38.830 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 :: 8.888 HA :: 4.682 HB2 :: 2.996 HB3 :: 2.899 HD21 :: 7.005 HD22 :: 7.638 Ave H Shift Values>> H :: 8.37(0.65) HA :: 4.7(0.39) HB2 :: 2.8(0.34) HB3 :: 2.78(0.34) HD21 :: 7.27(0.52) HD22 :: 7.2(0.52) N Shift Assignments>> N :: 115.880 ND2 :: 114.172 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.E27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 M 0.3 E 0.23 Q 0.03 K 0.01 HN Overlap>> 1.E63 1.E63 C Shift Assignments>> C :: 176.045 CA :: 54.920 CB :: 32.295 CG :: 35.869 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 :: 8.340 HA :: 4.522 HB2 :: 2.322 HB3 :: 2.125 HG2 :: 2.561 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 :: 120.479 Ave N Shift Values>> N :: 120.68(3.68) 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.33 R 0.21 M 0.02 G 0.01 C Shift Assignments>> C :: 177.403 CA :: 55.325 CB :: 32.858 CG :: 25.042 CD :: 28.829 CE :: 42.448 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 :: 8.642 HA :: 4.551 HB2 :: 1.826 HB3 :: 1.749 HG2 :: 1.522 HG3 :: 1.423 HD2 :: 1.628 HD3 :: 1.562 HE2 :: 2.978 HE3 :: 2.978 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 :: 121.490 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V29 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 :: 175.814 CA :: 62.579 CB :: 31.553 CG1 :: 21.896 CG2 :: 19.168 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 :: 8.171 HA :: 3.790 HB :: 2.062 HG11 :: 0.755 HG12 :: 0.755 HG13 :: 0.755 HG21 :: 0.892 HG22 :: 0.892 HG23 :: 0.892 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 :: 116.876 Ave N Shift Values>> N :: 121.02(4.96) 1.N30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.33 D 0.29 C 0.12 L 0.08 F 0.06 Y 0.06 K 0.01 HN Overlap>> 1.D23 1.D23 C Shift Assignments>> C :: 174.177 CA :: 52.967 CB :: 39.907 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 :: 8.629 HA :: 4.765 HB2 :: 2.646 HB3 :: 3.088 HD21 :: 6.305 HD22 :: 7.301 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 :: 120.051 ND2 :: 108.085 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.M31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.49 A 0.35 M 0.12 I 0.02 C Shift Assignments>> C :: 172.225 CA :: 54.973 CB :: 38.230 CG :: 32.552 CE :: 17.638 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 :: 8.443 HA :: 4.834 HB2 :: 1.910 HB3 :: 1.781 HG2 :: 2.361 HG3 :: 2.361 HE1 :: 1.948 HE2 :: 1.948 HE3 :: 1.948 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 :: 119.571 Ave N Shift Values>> N :: 120.1(3.88) 1.Y32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.62 C 0.36 G 0.01 C Shift Assignments>> C :: 173.265 CA :: 55.863 CB :: 41.854 CD1 :: 132.753 CD2 :: 132.753 CE1 :: 117.974 CE2 :: 117.974 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 :: 9.067 HA :: 4.915 HB2 :: 2.633 HB3 :: 2.571 HD1 :: 6.689 HD2 :: 6.689 HE1 :: 6.678 HE2 :: 6.678 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 :: 121.192 Ave N Shift Values>> N :: 120.79(4.69) 1.C33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.15 I 0.14 K 0.14 E 0.14 Q 0.12 R 0.11 H 0.1 M 0.01 L 0.01 V 0.01 C Shift Assignments>> C :: 175.294 CA :: 59.144 CB :: 28.772 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.140 HA :: 4.666 HB2 :: 3.043 HB3 :: 2.365 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 :: 129.096 Ave N Shift Values>> N :: 119.95(4.79) 1.V34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.9 C 0.09 C Shift Assignments>> C :: 178.462 CA :: 64.625 CB :: 32.439 CG1 :: 21.157 CG2 :: 22.096 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 :: 8.876 HA :: 3.464 HB :: 1.800 HG11 :: 0.947 HG12 :: 0.947 HG13 :: 0.947 HG21 :: 0.988 HG22 :: 0.988 HG23 :: 0.988 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 :: 130.438 Ave N Shift Values>> N :: 121.02(4.96) 1.S35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.980 CA :: 62.258 CB :: 62.690 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.908 HA :: 4.135 HB2 :: 3.580 HB3 :: 3.378 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 :: 114.900 Ave N Shift Values>> N :: 116.3(3.95) 1.D36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.27 D 0.17 R 0.15 K 0.14 C 0.1 F 0.05 Y 0.04 N 0.02 G 0.01 C Shift Assignments>> C :: 174.641 CA :: 54.648 CB :: 42.444 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 :: 7.828 HA :: 4.798 HB2 :: 2.811 HB3 :: 2.811 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 :: 116.833 Ave N Shift Values>> N :: 120.73(4.2) 1.D37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.2 C 0.17 N 0.17 Y 0.16 F 0.15 L 0.08 I 0.01 E 0.01 K 0.01 C Shift Assignments>> C :: 174.063 CA :: 55.230 CB :: 39.432 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 :: 7.975 HA :: 4.169 HB2 :: 2.538 HB3 :: 3.201 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 :: 120.149 Ave N Shift Values>> N :: 120.73(4.2) 1.Q38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.45 M 0.44 Q 0.06 E 0.02 C Shift Assignments>> C :: 174.478 CA :: 54.181 CB :: 33.511 CG :: 33.478 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 7.224 HA :: 4.664 HB2 :: 2.307 HB3 :: 1.727 HG2 :: 2.298 HG3 :: 2.298 HE21 :: 6.863 HE22 :: 7.320 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 :: 115.100 NE2 :: 111.058 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.28 R 0.11 K 0.01 C Shift Assignments>> C :: 176.550 CA :: 55.021 CB :: 41.767 CG :: 27.343 CD1 :: 26.088 CD2 :: 24.133 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 :: 8.762 HA :: 4.881 HB2 :: 1.915 HB3 :: 1.329 HG :: 1.865 HD11 :: 0.974 HD12 :: 0.974 HD13 :: 0.974 HD21 :: 0.908 HD22 :: 0.908 HD23 :: 0.908 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 124.658 Ave N Shift Values>> N :: 121.98(4.07) 1.I40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 C 0.45 G 0.04 C Shift Assignments>> C :: 173.717 CA :: 60.159 CB :: 42.373 CG1 :: 25.610 CG2 :: 16.159 CD1 :: 14.687 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 :: 8.592 HA :: 4.892 HB :: 2.010 HG12 :: 1.164 HG13 :: 0.542 HG21 :: -0.023 HG22 :: -0.023 HG23 :: -0.023 HD11 :: 0.538 HD12 :: 0.538 HD13 :: 0.538 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 :: 115.602 Ave N Shift Values>> N :: 121.6(4.72) 1.C41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 E 0.19 M 0.16 K 0.13 Q 0.12 Y 0.04 V 0.01 H 0.01 I 0.01 R 0.01 F 0.01 HN Overlap>> 1.Q67 1.Q67 C Shift Assignments>> C :: 175.957 CA :: 56.623 CB :: 35.033 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.101 HA :: 5.489 HB2 :: 3.607 HB3 :: 2.588 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 :: 119.004 Ave N Shift Values>> N :: 119.95(4.79) 1.A42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.33 C 0.04 I 0.03 V 0.02 L 0.01 C Shift Assignments>> C :: 181.314 CA :: 55.512 CB :: 19.014 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.661 HA :: 4.054 HB1 :: 1.421 HB2 :: 1.421 HB3 :: 1.421 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 119.446 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>> C 0.54 L 0.43 C Shift Assignments>> C :: 179.670 CA :: 58.049 CB :: 39.953 CG :: 27.095 CD1 :: 25.412 CD2 :: 22.359 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 :: 8.701 HA :: 3.900 HB2 :: 0.749 HB3 :: 0.477 HG :: 1.513 HD11 :: 0.729 HD12 :: 0.729 HD13 :: 0.729 HD21 :: 0.690 HD22 :: 0.690 HD23 :: 0.690 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 :: 120.250 Ave N Shift Values>> N :: 121.98(4.07) 1.C44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.54 P 0.29 I 0.1 C 0.04 C Shift Assignments>> C :: 176.160 CA :: 66.208 CB :: 31.335 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.180 HA :: 4.030 HB2 :: 2.644 HB3 :: 3.895 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 :: 123.872 Ave N Shift Values>> N :: 119.95(4.79) 1.K45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.36 R 0.18 G 0.02 M 0.01 C Shift Assignments>> C :: 175.071 CA :: 55.463 CB :: 33.820 CG :: 24.867 CD :: 28.829 CE :: 42.696 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 :: 6.676 HA :: 3.994 HB2 :: 1.538 HB3 :: 1.888 HG2 :: 1.402 HG3 :: 1.402 HD2 :: 1.492 HD3 :: 2.101 HE2 :: 3.077 HE3 :: 2.971 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 :: 115.182 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.4 C 0.29 G 0.25 R 0.03 C Shift Assignments>> C :: 178.365 CA :: 57.763 CB :: 44.331 CG :: 26.988 CD1 :: 23.629 CD2 :: 24.371 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 :: 7.969 HA :: 4.241 HB2 :: 1.651 HB3 :: 1.582 HG :: 1.586 HD11 :: 0.857 HD12 :: 0.857 HD13 :: 0.857 HD21 :: 0.851 HD22 :: 0.851 HD23 :: 0.851 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 :: 118.461 Ave N Shift Values>> N :: 121.98(4.07) 1.V47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.58 V 0.38 I 0.03 C Shift Assignments>> C :: 176.476 CA :: 60.483 CB :: 34.906 CG1 :: 21.895 CG2 :: 18.938 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 :: 8.034 HA :: 4.627 HB :: 2.344 HG11 :: 0.861 HG12 :: 0.861 HG13 :: 0.861 HG21 :: 0.768 HG22 :: 0.768 HG23 :: 0.768 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 :: 107.167 Ave N Shift Values>> N :: 121.02(4.96) 1.G48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.65 L 0.13 C 0.09 R 0.07 F 0.01 C Shift Assignments>> C :: 175.404 CA :: 44.939 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.461 HA2 :: 3.987 HA3 :: 4.635 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.295 Ave N Shift Values>> N :: 109.91(4.29) 1.R49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.44 C 0.37 G 0.09 K 0.06 L 0.02 C Shift Assignments>> C :: 176.268 CA :: 57.553 CB :: 29.819 CG :: 27.309 CD :: 43.525 Ave C Shift Values>> C :: 176.49(2.16) CA :: 56.95(2.41) CB :: 30.66(1.77) CG :: 27.31(1.65) CD :: 43.1(1.1) CZ :: 159.01(0.87) H Shift Assignments>> H :: 9.125 HA :: 4.119 HB2 :: 1.632 HB3 :: 1.632 HG2 :: 1.058 HG3 :: 1.495 HD2 :: 3.112 HD3 :: 3.112 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 :: 118.207 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.H50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.53 C 0.46 C Shift Assignments>> C :: 175.212 CA :: 53.202 CB :: 30.639 CD2 :: 121.257 CE1 :: 140.460 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 :: 7.493 HA :: 3.420 HB2 :: 3.215 HB3 :: 2.237 HD2 :: 7.062 HE1 :: 7.950 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 :: 115.850 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.R51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.39 R 0.39 G 0.14 K 0.05 C Shift Assignments>> C :: 177.771 CA :: 58.926 CB :: 30.812 CG :: 26.105 CD :: 43.847 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 :: 7.046 HA :: 4.635 HB2 :: 1.713 HB3 :: 1.590 HG2 :: 1.520 HG3 :: 1.620 HD2 :: 3.056 HD3 :: 3.113 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 121.020 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.D52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.31 N 0.26 C 0.12 L 0.11 F 0.07 Y 0.06 K 0.03 C Shift Assignments>> CA :: 53.252 CB :: 40.220 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 :: 8.628 HA :: 4.798 HB2 :: 2.901 HB3 :: 2.594 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 117.480 Ave N Shift Values>> N :: 120.73(4.2) 1.H53 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 H 0.17 C Shift Assignments>> CA :: 53.705 CB :: 33.976 CD2 :: 117.052 CE1 :: 141.061(A) 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 :: 7.493 HA :: 4.775 HB2 :: 3.282 HB3 :: 3.421 HD2 :: 6.790 HE1 :: 7.844 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 :: 119.223 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.Q54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.27 K 0.26 C 0.24 R 0.08 E 0.07 M 0.05 HN Overlap>> 1.V11 1.L73 1.V11 1.L73 C Shift Assignments>> C :: 174.612 CA :: 55.509 CB :: 28.730 CG :: 33.512 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 :: 8.196 HA :: 4.473 HB2 :: 1.976 HB3 :: 1.976 HG2 :: 2.462 HG3 :: 2.242 HE21 :: 6.916 HE22 :: 7.622 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 :: 121.891 NE2 :: 111.935 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.V55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.73 V 0.19 I 0.05 C Shift Assignments>> C :: 174.947 CA :: 59.300 CB :: 35.765 CG1 :: 22.641 CG2 :: 19.365 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 :: 8.467 HA :: 5.453 HB :: 2.028 HG11 :: 0.924 HG12 :: 0.924 HG13 :: 0.924 HG21 :: 0.884 HG22 :: 0.884 HG23 :: 0.884 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 :: 118.534 Ave N Shift Values>> N :: 121.02(4.96) 1.A56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.36 A 0.25 C 0.22 M 0.08 K 0.04 P 0.01 C Shift Assignments>> C :: 176.257 CA :: 50.413 CB :: 23.006 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 9.424 HA :: 4.818 HB1 :: 1.488 HB2 :: 1.488 HB3 :: 1.488 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 125.331 Ave N Shift Values>> N :: 123.23(3.7) 1.S57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.N26 1.N26 C Shift Assignments>> C :: 175.093 CA :: 58.568 CB :: 63.992 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.815 HA :: 4.623 HB2 :: 4.104 HB3 :: 3.958 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 :: 115.942 Ave N Shift Values>> N :: 116.3(3.95) 1.L58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.32 R 0.06 C Shift Assignments>> C :: 177.737 CA :: 56.417 CB :: 41.540 CG :: 27.032 CD1 :: 25.459 CD2 :: 23.607 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 :: 8.351 HA :: 4.114 HB2 :: 1.417 HB3 :: 1.547 HG :: 1.416 HD11 :: 0.745 HD12 :: 0.745 HD13 :: 0.745 HD21 :: 0.673 HD22 :: 0.673 HD23 :: 0.673 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 :: 122.117 Ave N Shift Values>> N :: 121.98(4.07) 1.N59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.3 C 0.18 D 0.17 Y 0.13 F 0.1 L 0.04 E 0.02 I 0.01 C Shift Assignments>> C :: 175.912 CA :: 54.391 CB :: 38.734 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 :: 8.285 HA :: 4.533 HB2 :: 2.799 HB3 :: 2.799 HD21 :: 7.675 HD22 :: 6.958 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 :: 116.885 ND2 :: 113.012 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.D60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.19 L 0.17 K 0.14 F 0.13 C 0.12 Y 0.11 N 0.05 R 0.03 I 0.01 C Shift Assignments>> C :: 177.054 CA :: 55.744 CB :: 40.962 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 :: 7.996 HA :: 4.503 HB2 :: 2.708 HB3 :: 2.708 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 :: 119.356 Ave N Shift Values>> N :: 120.73(4.2) 1.R61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.4 C 0.33 K 0.18 L 0.04 G 0.03 C Shift Assignments>> C :: 176.761 CA :: 56.918 CB :: 29.841 CG :: 26.600 CD :: 42.933 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 :: 7.810 HA :: 4.011 HB2 :: 1.591 HB3 :: 1.477 HG2 :: 1.184 HG3 :: 1.184 HD2 :: 2.738 HD3 :: 2.838 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 :: 119.339 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.F62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.59 C 0.4 HN Overlap>> 1.V8 1.V8 C Shift Assignments>> C :: 176.558 CA :: 59.192 CB :: 38.981 CD1 :: 131.593 CD2 :: 131.593 CE1 :: 131.440 CE2 :: 131.440 CZ :: 129.623 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 :: 8.018 HA :: 4.379 HB2 :: 3.171 HB3 :: 3.028 HD1 :: 7.158 HD2 :: 7.158 HE1 :: 7.203 HE2 :: 7.203 HZ :: 7.150 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 :: 118.824 Ave N Shift Values>> N :: 120.69(4.18) 1.E63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.35 C 0.33 I 0.1 K 0.09 M 0.05 Q 0.04 HN Overlap>> 1.E27 1.E27 C Shift Assignments>> C :: 177.772 CA :: 58.229 CB :: 29.819 CG :: 36.158 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 :: 8.246 HA :: 4.045 HB2 :: 2.026 HB3 :: 2.026 HG2 :: 2.290 HG3 :: 2.290 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 :: 120.449 Ave N Shift Values>> N :: 120.68(3.68) 1.K64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.37 C 0.36 R 0.22 M 0.02 C Shift Assignments>> C :: 178.051 CA :: 57.508 CB :: 32.402 CG :: 25.114 CD :: 29.013 CE :: 42.165 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 :: 8.036 HA :: 4.156 HB2 :: 1.805 HB3 :: 1.805 HG2 :: 1.416 HG3 :: 1.416 HD2 :: 1.637 HD3 :: 1.637 HE2 :: 2.952 HE3 :: 2.952 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 :: 119.737 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.33 R 0.06 G 0.01 C Shift Assignments>> C :: 178.048 CA :: 56.663 CB :: 41.964 CG :: 27.015 CD1 :: 24.867 CD2 :: 23.876 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 :: 7.918 HA :: 4.162 HB2 :: 1.628 HB3 :: 1.570 HG :: 1.583 HD11 :: 0.837 HD12 :: 0.837 HD13 :: 0.837 HD21 :: 0.820 HD22 :: 0.820 HD23 :: 0.820 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 121.429 Ave N Shift Values>> N :: 121.98(4.07) 1.K66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.36 R 0.2 M 0.02 G 0.01 C Shift Assignments>> C :: 177.444 CA :: 58.296 CB :: 32.421 CG :: 24.805 CD :: 29.087 CE :: 42.191 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 :: 8.078 HA :: 4.013 HB2 :: 1.816 HB3 :: 1.727 HG2 :: 1.344 HG3 :: 1.344 HD2 :: 1.657 HD3 :: 1.657 HE2 :: 2.969 HE3 :: 2.928 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 :: 120.433 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.Q67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Q 0.25 K 0.24 E 0.13 R 0.05 M 0.04 I 0.01 HN Overlap>> 1.C41 1.C41 C Shift Assignments>> C :: 177.230 CA :: 57.270 CB :: 29.012 CG :: 33.944 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 :: 8.108 HA :: 4.258 HB2 :: 2.130 HB3 :: 2.087 HG2 :: 2.461 HG3 :: 2.383 HE21 :: 7.561 HE22 :: 6.849 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 :: 119.006 NE2 :: 112.005 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.T68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 175.254 CA :: 63.763 CB :: 69.539 CG2 :: 21.761 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 :: 8.055 HA :: 4.195 HB :: 4.270 HG21 :: 1.224 HG22 :: 1.224 HG23 :: 1.224 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 :: 115.291 Ave N Shift Values>> N :: 115.7(5.05) 1.L69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.62 C 0.33 R 0.01 G 0.01 C Shift Assignments>> C :: 178.071 CA :: 56.407 CB :: 41.953 CG :: 26.848 CD1 :: 23.531 CD2 :: 23.531 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 :: 8.169 HA :: 4.229 HB2 :: 1.591 HB3 :: 1.591 HG :: 1.670 HD11 :: 0.858 HD12 :: 0.858 HD13 :: 0.858 HD21 :: 0.855 HD22 :: 0.855 HD23 :: 0.855 Ave H Shift Values>> H :: 8.22(0.65) HA :: 4.32(0.47) HB2 :: 1.63(0.34) HB3 :: 1.57(0.36) HG :: 1.54(0.33) HD1 :: 0.77(0.27) HD2 :: 0.76(0.28) N Shift Assignments>> N :: 123.274 Ave N Shift Values>> N :: 121.98(4.07) 1.E70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.37 C 0.35 I 0.09 K 0.08 M 0.05 Q 0.02 HN Overlap>> 1.E25 1.N75 1.E25 1.N75 C Shift Assignments>> C :: 177.307 CA :: 57.443 CB :: 29.799 CG :: 36.534 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 :: 8.234 HA :: 4.159 HB2 :: 2.028 HB3 :: 2.028 HG2 :: 2.322 HG3 :: 2.235 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 :: 119.969 Ave N Shift Values>> N :: 120.68(3.68) 1.M71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.47 C 0.44 A 0.08 C Shift Assignments>> C :: 176.355 CA :: 56.375 CB :: 32.670 CG :: 32.257 CE :: 16.989 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 :: 8.121 HA :: 4.379 HB2 :: 2.087 HB3 :: 2.087 HG2 :: 2.630 HG3 :: 2.543 HE1 :: 2.090 HE2 :: 2.090 HE3 :: 2.090 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 :: 119.935 Ave N Shift Values>> N :: 120.1(3.88) 1.N72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.39 D 0.18 C 0.17 Y 0.09 F 0.07 L 0.03 E 0.01 C Shift Assignments>> C :: 175.669 CA :: 53.622 CB :: 38.712 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 :: 8.316 HA :: 4.681 HB2 :: 2.802 HB3 :: 2.802 HD21 :: 6.963 HD22 :: 7.619 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 :: 118.923 ND2 :: 112.700 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.3 R 0.07 G 0.01 A 0.01 HN Overlap>> 1.V11 1.V11 1.Q54 1.Q54 C Shift Assignments>> C :: 178.029 CA :: 55.902 CB :: 42.170 CG :: 26.888 CD1 :: 23.396 CD2 :: 25.151 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 :: 8.190 HA :: 4.338 HB2 :: 1.740 HB3 :: 1.740 HG :: 1.674 HD11 :: 0.861 HD12 :: 0.861 HD13 :: 0.861 HD21 :: 0.919 HD22 :: 0.919 HD23 :: 0.919 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 :: 121.786 Ave N Shift Values>> N :: 121.98(4.07) 1.T74 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 :: 174.597 CA :: 62.960 CB :: 69.517 CG2 :: 21.705 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 :: 8.049 HA :: 4.243 HB :: 4.263 HG21 :: 1.219 HG22 :: 1.219 HG23 :: 1.219 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 :: 113.345 Ave N Shift Values>> N :: 115.7(5.05) 1.N75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.42 D 0.17 C 0.17 Y 0.09 F 0.07 L 0.03 E 0.01 HN Overlap>> 1.E70 1.E25 1.E70 1.E25 C Shift Assignments>> C :: 175.127 CA :: 53.435 CB :: 38.646 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 :: 8.251 HA :: 4.677 HB2 :: 2.830 HB3 :: 2.748 HD21 :: 6.898 HD22 :: 7.607 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 :: 120.029 ND2 :: 112.600 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.L76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.57 C 0.29 R 0.08 G 0.02 A 0.01 C Shift Assignments>> C :: 177.357 CA :: 55.630 CB :: 42.341 CG :: 27.095 CD1 :: 23.540 CD2 :: 24.978 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 :: 8.029 HA :: 4.321 HB2 :: 1.667 HB3 :: 1.598 HG :: 1.671 HD11 :: 0.857 HD12 :: 0.857 HD13 :: 0.857 HD21 :: 0.901 HD22 :: 0.901 HD23 :: 0.901 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 :: 121.967 Ave N Shift Values>> N :: 121.98(4.07) 1.V77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.75 C 0.24 C Shift Assignments>> C :: 176.166 CA :: 62.520 CB :: 32.567 CG1 :: 20.907 CG2 :: 21.040 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 :: 8.020 HA :: 4.060 HB :: 2.059 HG11 :: 0.946 HG12 :: 0.946 HG13 :: 0.946 HG21 :: 0.916 HG22 :: 0.916 HG23 :: 0.916 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 120.909 Ave N Shift Values>> N :: 121.02(4.96) 1.K78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.39 C 0.36 R 0.18 M 0.03 G 0.01 C Shift Assignments>> C :: 176.430 CA :: 56.183 CB :: 32.991 CG :: 24.772 CD :: 29.049 CE :: 42.209 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 :: 8.367 HA :: 4.379 HB2 :: 1.765 HB3 :: 1.765 HG2 :: 1.414 HG3 :: 1.414 HD2 :: 1.693 HD3 :: 1.693 HE2 :: 2.975 HE3 :: 2.975 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 :: 125.432 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.490 CA :: 58.185 CB :: 63.973 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.321 HA :: 4.488 HB2 :: 3.901 HB3 :: 3.901 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 :: 117.371 Ave N Shift Values>> N :: 116.3(3.95) 1.G80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.53 L 0.18 R 0.13 C 0.1 F 0.01 D 0.01 Y 0.01 C Shift Assignments>> C :: 171.778 CA :: 44.657 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.268 HA2 :: 4.120 HA3 :: 4.120 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.713 Ave N Shift Values>> N :: 109.91(4.29) 1.P81 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S82 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.S83 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 1.G84 Overall: Consistent Typing: Indeterminable SRO: Consistent C Shifts: Indeterminable H Shifts: Indeterminable N Shifts: Indeterminable 2.ZN1 Overall Status: Residue type ZN not supported. ########################################################################### Overall Results: #Consistent: 83 #Clerical: 0 #Suspicious: 0 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 75 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 9 Shift Relative Order (SRO) Results: #Consistent: 84 #Suspicious: 0 C Shift Results: #Consistent: 328 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 534 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 N Shift Results: #Consistent: 79 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.H53 CE1 = 141.061(A), Expected = 136.05, Std = 3.5800, ChiSquare = 1.6160e-01