Assignment Validation Software (AVS) (c) Hunter Moseley and Gaetano Montelione, 2004 1.C1 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Indeterminable PRTL>> I 0.76 C 0.1 V 0.09 F 0.01 Y 0.01 C Shift Assignments>> C :: 176.953 CA :: 67.095(A) CB :: 37.354 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> HA :: 4.390 HB2 :: 3.225 HB3 :: 3.100 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) 1.D2 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.3 L 0.17 N 0.13 C 0.11 K 0.09 F 0.07 Y 0.06 R 0.02 C Shift Assignments>> C :: 178.938 CA :: 53.794 CB :: 41.025 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 :: 8.644 HA :: 4.373 HB2 :: 2.765 HB3 :: 2.701 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 :: 122.106 Ave N Shift Values>> N :: 120.73(4.2) 1.S3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 HN Overlap>> 1.R43 1.R43 C Shift Assignments>> C :: 174.777 CA :: 58.141 CB :: 63.359 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.508 HA :: 4.331 HB2 :: 3.962 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) N Shift Assignments>> N :: 117.604 Ave N Shift Values>> N :: 116.3(3.95) 1.G4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.69 L 0.12 C 0.08 R 0.06 F 0.01 C Shift Assignments>> C :: 174.283 CA :: 45.054 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.603 HA2 :: 4.130 HA3 :: 4.076 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.842 Ave N Shift Values>> N :: 109.91(4.29) 1.T5 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 :: 174.827 CA :: 61.515 CB :: 69.683 CG2 :: 21.147 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 :: 8.140 HA :: 4.371 HB :: 4.351 HG21 :: 1.228 HG22 :: 1.228 HG23 :: 1.228 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 :: 112.188 Ave N Shift Values>> N :: 115.7(5.05) 1.G6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.44 L 0.21 R 0.17 C 0.1 F 0.02 D 0.01 Y 0.01 C Shift Assignments>> C :: 173.670 CA :: 44.466 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.425 HA2 :: 4.109 HA3 :: 3.875 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.955 Ave N Shift Values>> N :: 109.91(4.29) 1.L7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.62 A 0.25 L 0.11 HN Overlap>> 1.K56 1.K56 C Shift Assignments>> C :: 177.284 CA :: 54.741 CB :: 39.284 CG :: 25.048 CD1 :: 21.777 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 :: 7.993 HA :: 4.503 HB2 :: 1.708 HG :: 1.070 HD11 :: 0.937 HD12 :: 0.937 HD13 :: 0.937 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 :: 121.268 Ave N Shift Values>> N :: 121.98(4.07) 1.T8 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> T 0.96 C 0.03 C Shift Assignments>> C :: 176.965 CA :: 64.563 CB :: 71.946 CG2 :: 21.089 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 :: 10.385(S) HA :: 4.521 HB :: 4.342 HG21 :: 1.264 HG22 :: 1.264 HG23 :: 1.264 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 :: 113.472 Ave N Shift Values>> N :: 115.7(5.05) 1.G9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.79 L 0.08 C 0.08 R 0.02 C Shift Assignments>> C :: 173.133 CA :: 45.453 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 9.733 HA2 :: 4.391 HA3 :: 3.805 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 114.948 Ave N Shift Values>> N :: 109.91(4.29) 1.N10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 C 0.17 D 0.13 Y 0.04 F 0.03 L 0.01 C Shift Assignments>> C :: 173.098 CA :: 51.504 CB :: 38.449 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.664 HA :: 4.906 HB2 :: 2.939 HB3 :: 2.694 HD21 :: 7.599 HD22 :: 7.065 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 :: 120.991 ND2 :: 114.210 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.Y11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.49 C 0.18 Y 0.15 F 0.13 E 0.02 C Shift Assignments>> C :: 177.871 CA :: 61.897 CB :: 38.099 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 :: 8.892 HA :: 3.767 HB2 :: 2.934 HB3 :: 2.686 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 :: 128.653 Ave N Shift Values>> N :: 120.79(4.69) 1.S12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.675 CA :: 62.371 CB :: 61.600 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.729 HA :: 3.747 HB2 :: 3.950 HB3 :: 3.737 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 119.446 Ave N Shift Values>> N :: 116.3(3.95) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 K 0.26 Q 0.22 R 0.13 E 0.05 M 0.04 C Shift Assignments>> C :: 178.400 CA :: 58.083 CB :: 28.328 CG :: 33.057 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 :: 7.645 HA :: 3.955 HB2 :: 2.063 HB3 :: 1.996 HG2 :: 2.420 HE21 :: 7.526 HE22 :: 6.919 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 :: 121.234 NE2 :: 113.206 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.21 Y 0.19 C 0.15 D 0.13 L 0.12 K 0.08 I 0.03 N 0.03 R 0.01 C Shift Assignments>> C :: 177.320 CA :: 56.778 CB :: 40.380 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 :: 9.314 HA :: 4.513 HB2 :: 3.090 HB3 :: 2.792 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 :: 120.095 Ave N Shift Values>> N :: 120.73(4.2) 1.T15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 174.455 CA :: 67.657 CB :: 67.465 CG2 :: 20.330 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 :: 8.283 HA :: 3.637 HB :: 3.979 HG21 :: 1.052 HG22 :: 1.052 HG23 :: 1.052 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 :: 117.657 Ave N Shift Values>> N :: 115.7(5.05) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 I 0.19 K 0.17 L 0.07 C Shift Assignments>> C :: 179.666 CA :: 57.864 CB :: 39.811 CG :: 24.412 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 :: 7.452 HA :: 3.919 HB2 :: 1.985 HB3 :: 1.477 HG :: 0.899 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 :: 120.034 Ave N Shift Values>> N :: 121.98(4.07) 1.T17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 179.666 CA :: 66.152 CB :: 67.921 CG2 :: 21.418 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 :: 8.708 HA :: 3.893 HB :: 4.369 HG21 :: 1.162 HG22 :: 1.162 HG23 :: 1.162 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 :: 121.382 Ave N Shift Values>> N :: 115.7(5.05) 1.V18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.91 C 0.08 HN Overlap>> 1.A59 1.E107 1.A59 1.E107 C Shift Assignments>> C :: 177.242 CA :: 65.886 CB :: 30.729 CG1 :: 23.333 CG2 :: 21.243 Ave C Shift Values>> C :: 175.69(2.03) CA :: 62.48(3.04) CB :: 32.66(1.91) CG1 :: 21.38(1.53) CG2 :: 21.31(1.76) H Shift Assignments>> H :: 8.194 HA :: 3.705 HB :: 1.657 HG11 :: 0.905 HG12 :: 0.905 HG13 :: 0.905 HG21 :: 0.503 HG22 :: 0.503 HG23 :: 0.503 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 :: 123.227 Ave N Shift Values>> N :: 121.02(4.96) 1.I19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.92 C 0.07 C Shift Assignments>> C :: 176.276 CA :: 66.137 CB :: 37.782 CG1 :: 30.137 CG2 :: 15.923 CD1 :: 14.327 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 :: 7.933 HA :: 2.633 HB :: 1.602 HG12 :: 1.732 HG13 :: 0.375 HG21 :: 0.570 HG22 :: 0.570 HG23 :: 0.570 HD11 :: 0.860 HD12 :: 0.860 HD13 :: 0.860 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 119.786 Ave N Shift Values>> N :: 121.6(4.72) 1.A20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.63 A 0.29 I 0.04 C 0.02 C Shift Assignments>> C :: 180.867 CA :: 55.170 CB :: 17.282 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.782 HA :: 3.972 HB1 :: 1.530 HB2 :: 1.530 HB3 :: 1.530 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.793 Ave N Shift Values>> N :: 123.23(3.7) 1.T21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 176.720 CA :: 65.200 CB :: 68.092 CG2 :: 21.060 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 :: 8.573 HA :: 3.902 HB :: 4.373 HG21 :: 1.076 HG22 :: 1.076 HG23 :: 1.076 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 :: 118.393 Ave N Shift Values>> N :: 115.7(5.05) 1.L22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.56 L 0.37 A 0.05 C Shift Assignments>> C :: 178.284 CA :: 57.005 CB :: 40.209 CG :: 25.776 CD1 :: 25.942 CD2 :: 21.601 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 8.583 HA :: 4.065 HB2 :: 1.538 HB3 :: 1.221 HG :: 0.743 HD21 :: 0.814 HD22 :: 0.814 HD23 :: 0.814 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 :: 122.517 Ave N Shift Values>> N :: 121.98(4.07) 1.R23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.46 R 0.32 K 0.13 G 0.07 C Shift Assignments>> C :: 178.503 CA :: 60.362 CB :: 29.808 CG :: 29.520 CD :: 42.889 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 :: 8.858 HA :: 3.873 HB2 :: 1.857 HG2 :: 1.624 HD2 :: 3.092 HE :: 7.317 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 :: 120.502 NE :: 87.427 Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 1.E24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 E 0.31 K 0.14 I 0.1 Q 0.09 M 0.02 C Shift Assignments>> CA :: 58.312 CB :: 29.024 CG :: 35.736 Ave C Shift Values>> C :: 176.93(2.11) CA :: 57.42(2.19) CB :: 30.07(1.84) CG :: 36.01(1.51) CD :: 181.94(1.85) H Shift Assignments>> H :: 7.250 HA :: 4.109 HB2 :: 2.146 HB3 :: 2.099 HG2 :: 2.367 HG3 :: 2.156 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 117.221 Ave N Shift Values>> N :: 120.68(3.68) 1.A25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.59 A 0.32 I 0.04 C 0.02 HN Overlap>> 1.D48 1.D48 C Shift Assignments>> C :: 180.617 CA :: 55.203 CB :: 17.657 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.223 HA :: 3.983 HB1 :: 1.475 HB2 :: 1.475 HB3 :: 1.475 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.823 Ave N Shift Values>> N :: 123.23(3.7) 1.I26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.83 C 0.16 C Shift Assignments>> C :: 175.586 CA :: 63.790 CB :: 37.496 CG1 :: 25.402 CG2 :: 16.484 CD1 :: 14.061 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 :: 8.552 HA :: 4.144 HB :: 2.023 HG12 :: 1.720 HG13 :: 1.478 HG21 :: 1.055 HG22 :: 1.055 HG23 :: 1.055 HD11 :: 0.935 HD12 :: 0.935 HD13 :: 0.935 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 :: 112.838 Ave N Shift Values>> N :: 121.6(4.72) 1.D27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.29 L 0.22 K 0.11 C 0.1 N 0.09 R 0.06 F 0.05 Y 0.04 C Shift Assignments>> C :: 175.602 CA :: 53.160 CB :: 41.754 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 :: 7.175 HA :: 4.934 HB2 :: 2.885 HB3 :: 2.519 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 :: 120.840 Ave N Shift Values>> N :: 120.73(4.2) 1.L28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.58 C 0.31 K 0.04 G 0.04 C Shift Assignments>> CA :: 53.379 CB :: 42.286 CG :: 24.716 CD1 :: 24.874 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 :: 7.136 HA :: 4.510 HB2 :: 1.776 HB3 :: 1.588 HG :: 0.998 HD11 :: 0.906 HD12 :: 0.906 HD13 :: 0.906 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 :: 124.155 Ave N Shift Values>> N :: 121.98(4.07) 1.P29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.75 C 0.24 C Shift Assignments>> C :: 177.414 CA :: 62.506 CB :: 32.263 CD :: 50.335 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 :: 4.552 HB2 :: 2.504 HB3 :: 2.032 HG2 :: 2.150 HD2 :: 4.190 HD3 :: 3.680 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.Q30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 K 0.26 Q 0.21 R 0.16 E 0.03 M 0.03 C Shift Assignments>> C :: 175.595 CA :: 58.036 CB :: 28.116 CG :: 32.869 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 :: 8.935 HA :: 3.966 HB2 :: 2.158 HB3 :: 2.110 HG2 :: 2.466 HE21 :: 7.670 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 :: 122.119 NE2 :: 112.877 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.47 D 0.22 C 0.14 Y 0.05 F 0.04 L 0.04 C Shift Assignments>> C :: 175.518 CA :: 52.178 CB :: 39.270 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 :: 8.353 HA :: 4.682 HB2 :: 2.893 HB3 :: 2.660 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 :: 115.909 Ave N Shift Values>> N :: 120.73(4.2) 1.A32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.85 M 0.12 C 0.01 C Shift Assignments>> CA :: 50.496 CB :: 17.852 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.467 HA :: 4.564 HB1 :: 1.542 HB2 :: 1.542 HB3 :: 1.542 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.893 Ave N Shift Values>> N :: 123.23(3.7) 1.P33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.86 C 0.13 C Shift Assignments>> C :: 176.278 CA :: 63.894 CB :: 31.354 CG :: 27.158 CD :: 50.273 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 :: 4.494 HB2 :: 2.391 HB3 :: 2.084 HG2 :: 2.141 HD2 :: 3.989 HD3 :: 3.760 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.N34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.41 C 0.34 M 0.07 E 0.05 Y 0.03 K 0.01 D 0.01 F 0.01 C Shift Assignments>> C :: 174.678 CA :: 51.792 CB :: 36.334 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 :: 8.577 HA :: 5.041 HB2 :: 3.147 HB3 :: 2.758 HD21 :: 7.679 HD22 :: 6.796 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 :: 115.598 ND2 :: 113.252 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.R35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 C 0.35 K 0.21 G 0.03 L 0.02 C Shift Assignments>> C :: 176.887 CA :: 60.063 CB :: 29.571 CG :: 26.480 CD :: 42.547 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 :: 7.401 HA :: 3.726 HB2 :: 1.962 HB3 :: 1.857 HG2 :: 1.573 HD2 :: 3.360 HD3 :: 3.295 HE :: 7.524 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 :: 119.690 NE :: 84.774 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.Q36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 K 0.23 Q 0.18 R 0.18 E 0.03 M 0.02 I 0.01 P 0.01 C Shift Assignments>> CA :: 58.618 CB :: 27.595 CG :: 32.865 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 :: 8.780 HA :: 3.805 HB2 :: 2.111 HB3 :: 2.024 HG2 :: 2.373 HE21 :: 7.901 HE22 :: 6.755 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 :: 119.100 NE2 :: 116.166 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E37 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 E 0.29 I 0.17 K 0.11 Q 0.06 M 0.01 HN Overlap>> 1.M68 1.M68 C Shift Assignments>> C :: 179.222 CA :: 59.336 CB :: 28.781 CG :: 35.790 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 :: 8.128 HA :: 4.137 HB2 :: 2.149 HB3 :: 2.105 HG2 :: 2.342 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 :: 120.485 Ave N Shift Values>> N :: 120.68(3.68) 1.V38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.94 C 0.05 C Shift Assignments>> C :: 178.246 CA :: 66.019 CB :: 31.008 CG1 :: 22.251 CG2 :: 20.366 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 :: 8.127 HA :: 3.708 HB :: 2.001 HG11 :: 1.041 HG12 :: 1.041 HG13 :: 1.041 HG21 :: 0.951 HG22 :: 0.951 HG23 :: 0.951 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 :: 121.937 Ave N Shift Values>> N :: 121.02(4.96) 1.Q39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.35 Q 0.21 K 0.19 R 0.12 E 0.05 I 0.03 P 0.01 M 0.01 C Shift Assignments>> C :: 177.642 CA :: 59.019 CB :: 27.176 CG :: 33.614 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 :: 8.324 HA :: 3.764 HB2 :: 2.055 HB3 :: 1.796 HG2 :: 2.252 HG3 :: 1.986 HE21 :: 6.953 HE22 :: 6.783 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 :: 120.203 NE2 :: 110.630 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D40 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.25 F 0.24 C 0.19 D 0.08 I 0.07 L 0.06 N 0.03 E 0.01 K 0.01 C Shift Assignments>> C :: 179.726 CA :: 57.267 CB :: 39.458 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 :: 8.699 HA :: 4.391 HB2 :: 2.880 HB3 :: 2.661 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.604 Ave N Shift Values>> N :: 120.73(4.2) 1.T41 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.99 C Shift Assignments>> CA :: 66.254 CB :: 67.937 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 :: 8.449 HA :: 3.981 HB :: 4.314 HG21 :: 1.286 HG22 :: 1.286 HG23 :: 1.286 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 :: 121.386 Ave N Shift Values>> N :: 115.7(5.05) 1.A42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.63 A 0.28 I 0.05 C 0.02 C Shift Assignments>> C :: 178.300 CA :: 55.244 CB :: 17.295 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.552 HA :: 3.876 HB1 :: 1.389 HB2 :: 1.389 HB3 :: 1.389 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.245 Ave N Shift Values>> N :: 123.23(3.7) 1.R43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.19 E 0.17 I 0.15 R 0.14 Q 0.1 K 0.09 V 0.06 M 0.03 P 0.01 HN Overlap>> 1.S3 1.S3 C Shift Assignments>> C :: 178.522 CA :: 59.680 CB :: 29.887 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 :: 8.553 HA :: 3.923 HB2 :: 2.032 HB3 :: 1.978 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 :: 117.705 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.G44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.78 C 0.15 L 0.04 C Shift Assignments>> CA :: 46.710 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.049 HA2 :: 4.066 HA3 :: 3.972 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 106.443 Ave N Shift Values>> N :: 109.91(4.29) 1.Q45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.22 I 0.16 K 0.14 Q 0.1 R 0.01 C Shift Assignments>> C :: 177.942 CA :: 59.930 CB :: 28.520 CG :: 35.180 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 :: 8.305 HA :: 4.204 HB2 :: 2.199 HG2 :: 2.705 HE21 :: 7.329 HE22 :: 6.377 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 123.780 NE2 :: 107.438 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.I46 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.95 C 0.04 C Shift Assignments>> C :: 176.649 CA :: 66.299 CB :: 37.762 CG1 :: 28.794 CG2 :: 16.803 CD1 :: 12.379 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 :: 8.673 HA :: 3.594 HB :: 2.114 HG12 :: 0.983 HG13 :: 1.020 HG21 :: 1.047 HG22 :: 1.047 HG23 :: 1.047 HD11 :: 0.977 HD12 :: 0.977 HD13 :: 0.977 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 :: 120.050 Ave N Shift Values>> N :: 121.6(4.72) 1.N47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.25 Y 0.19 N 0.15 F 0.13 E 0.1 D 0.07 I 0.03 M 0.02 L 0.01 C Shift Assignments>> C :: 176.649 CA :: 55.703 CB :: 37.925 Ave C Shift Values>> C :: 175.16(1.76) CA :: 53.43(1.94) CB :: 38.66(1.78) CG :: 176.61(1.33) H Shift Assignments>> H :: 7.866 HA :: 4.525 HB2 :: 2.932 HD21 :: 7.773 HD22 :: 6.926 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 :: 116.444 ND2 :: 113.205 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.D48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 L 0.18 F 0.13 C 0.11 D 0.11 Y 0.1 R 0.08 I 0.01 N 0.01 HN Overlap>> 1.A25 1.A25 C Shift Assignments>> C :: 176.285 CA :: 56.635 CB :: 41.593 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 :: 8.185 HA :: 4.460 HB2 :: 2.930 HB3 :: 2.871 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.725 Ave N Shift Values>> N :: 120.73(4.2) 1.Y49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.55 F 0.15 C 0.14 Y 0.13 C Shift Assignments>> C :: 176.432 CA :: 62.617 CB :: 39.188 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 :: 8.756 HA :: 3.892 HB2 :: 3.305 HB3 :: 3.230 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 :: 121.005 Ave N Shift Values>> N :: 120.79(4.69) 1.I50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.83 C 0.16 C Shift Assignments>> C :: 177.407 CA :: 63.893 CB :: 36.668 CG1 :: 27.863 CG2 :: 17.184 CD1 :: 11.563 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 :: 8.481 HA :: 3.901 HB :: 2.223 HG12 :: 2.002 HG13 :: 1.642 HG21 :: 1.134 HG22 :: 1.134 HG23 :: 1.134 HD11 :: 1.026 HD12 :: 1.026 HD13 :: 1.026 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 117.237 Ave N Shift Values>> N :: 121.6(4.72) 1.S51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 177.413 CA :: 61.003 CB :: 62.711 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.870 HA :: 4.203 HB2 :: 4.066 HB3 :: 4.045 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 :: 113.635 Ave N Shift Values>> N :: 116.3(3.95) 1.R52 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> R 0.42 C 0.35 K 0.17 G 0.02 C Shift Assignments>> C :: 178.788 CA :: 58.343 CB :: 30.053 CG :: 27.710 CD :: 42.698 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 :: 8.386 HA :: 3.816 HB2 :: 1.309 HB3 :: 0.785(S) HG2 :: 0.940 HG3 :: 0.902 HD2 :: 2.823 HD3 :: 2.612 HE :: 7.769 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 :: 120.787 NE :: 86.109 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.Y53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.25 C 0.24 F 0.18 I 0.11 E 0.11 D 0.02 N 0.01 M 0.01 L 0.01 C Shift Assignments>> C :: 174.743 CA :: 57.922 CB :: 38.030 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 :: 7.428 HA :: 4.667 HB2 :: 2.758 HB3 :: 2.211 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 :: 115.269 Ave N Shift Values>> N :: 120.79(4.69) 1.R54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.18 C 0.17 K 0.15 Q 0.15 R 0.14 I 0.1 M 0.03 V 0.02 L 0.01 C Shift Assignments>> C :: 177.121 CA :: 58.720 CB :: 29.345 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 :: 7.775 HA :: 4.249 HB2 :: 2.161 HB3 :: 2.013 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 :: 120.518 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.R55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Q 0.2 K 0.19 E 0.17 C 0.15 R 0.14 M 0.05 I 0.03 L 0.02 C Shift Assignments>> C :: 177.395 CA :: 56.766 CB :: 29.231 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 :: 8.319 HA :: 4.249 HB2 :: 1.935 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 :: 119.094 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.K56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.38 C 0.35 R 0.23 M 0.02 HN Overlap>> 1.L7 1.L7 C Shift Assignments>> C :: 177.177 CA :: 56.740 CB :: 31.291 CG :: 24.633 CD :: 28.360 CE :: 41.415 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 :: 8.062 HA :: 4.069 HB2 :: 1.612 HG2 :: 1.258 HD2 :: 1.383 HE2 :: 2.715 HE3 :: 2.589 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 121.271 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G57 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 :: 174.196 CA :: 45.336 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.138 HA2 :: 4.055 HA3 :: 3.766 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.747 Ave N Shift Values>> N :: 109.91(4.29) 1.D58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> D 0.27 N 0.16 C 0.13 L 0.13 F 0.11 Y 0.1 K 0.05 C Shift Assignments>> CA :: 54.548 CB :: 40.254 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 :: 7.937 HA :: 4.571 HB2 :: 2.741 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 121.456 Ave N Shift Values>> N :: 120.73(4.2) 1.A59 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.7 M 0.26 C 0.01 HN Overlap>> 1.V18 1.V18 1.E107 1.E107 C Shift Assignments>> C :: 177.927 CA :: 52.751 CB :: 18.062 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.150 HA :: 4.178 HB1 :: 1.275 HB2 :: 1.275 HB3 :: 1.275 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 123.316 Ave N Shift Values>> N :: 123.23(3.7) 1.G60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.77 L 0.09 C 0.07 R 0.03 C Shift Assignments>> C :: 174.572 CA :: 45.301 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.190 HA2 :: 3.954 HA3 :: 3.962 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.588 Ave N Shift Values>> N :: 109.91(4.29) 1.G61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.59 L 0.16 R 0.1 C 0.09 F 0.01 D 0.01 C Shift Assignments>> C :: 173.560 CA :: 44.784 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.014 HA2 :: 4.068 HA3 :: 3.882 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.839 Ave N Shift Values>> N :: 109.91(4.29) 1.L62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.42 C 0.37 A 0.14 G 0.03 K 0.01 C Shift Assignments>> C :: 177.058 CA :: 54.038 CB :: 42.254 CG :: 24.767 CD1 :: 22.693 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 :: 8.038 HA :: 4.528 HB2 :: 1.718 HB3 :: 1.626 HG :: 0.664 HD11 :: 0.753 HD12 :: 0.753 HD13 :: 0.753 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 :: 122.191 Ave N Shift Values>> N :: 121.98(4.07) 1.K63 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.37 K 0.34 R 0.16 V 0.04 M 0.04 Q 0.01 C Shift Assignments>> C :: 179.928 CA :: 58.665 CB :: 31.663 CG :: 24.882 Ave C Shift Values>> C :: 176.46(2.05) CA :: 56.84(2.25) CB :: 32.83(1.88) CG :: 24.91(1.31) CD :: 28.78(1.39) CE :: 41.78(0.98) H Shift Assignments>> H :: 9.378 HA :: 4.223 HB2 :: 2.005 HB3 :: 2.013 HG2 :: 1.604 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 :: 129.582 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.S64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.22 T 0.17 V 0.16 F 0.08 C 0.07 Y 0.06 S 0.06 P 0.04 E 0.02 R 0.02 K 0.01 Q 0.01 M 0.01 C Shift Assignments>> C :: 175.569 CA :: 61.010 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 10.250 HA :: 4.169 HB2 :: 3.799 HB3 :: 3.799 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 :: 117.647 Ave N Shift Values>> N :: 116.3(3.95) 1.F65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.48 F 0.17 Y 0.16 C 0.16 E 0.01 C Shift Assignments>> C :: 176.884 CA :: 61.911 CB :: 38.861 Ave C Shift Values>> C :: 175.49(2.13) CA :: 58.25(2.73) CB :: 39.95(2.04) CG :: 138.35(1.12) CD1 :: 131.38(1.38) CD2 :: 131.33(1.48) CE1 :: 130.48(1.29) CE2 :: 130.6(0.97) CZ :: 129.11(1.68) H Shift Assignments>> H :: 7.035 HA :: 4.444 HB2 :: 3.607 HB3 :: 2.969 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 :: 123.056 Ave N Shift Values>> N :: 120.69(4.18) 1.T66 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 176.884 CA :: 66.236 CB :: 67.993 CG2 :: 21.265 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 :: 8.475 HA :: 3.932 HB :: 4.362 HG21 :: 1.386 HG22 :: 1.386 HG23 :: 1.386 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 :: 115.996 Ave N Shift Values>> N :: 115.7(5.05) 1.T67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> CA :: 66.516 CB :: 68.188 CG2 :: 21.724 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 :: 8.100 HA :: 3.979 HB :: 4.194 HG21 :: 1.309 HG22 :: 1.309 HG23 :: 1.309 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 :: 120.365 Ave N Shift Values>> N :: 115.7(5.05) 1.M68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 M 0.45 A 0.03 HN Overlap>> 1.E37 1.E37 C Shift Assignments>> C :: 177.682 CA :: 56.239 CB :: 30.516 CG :: 31.199 CE :: 15.579 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 :: 8.134 HA :: 4.429 HB2 :: 2.512 HB3 :: 2.520 HG2 :: 2.877 HG3 :: 2.700 HE1 :: 1.613 HE2 :: 1.613 HE3 :: 1.613 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 :: 120.545 Ave N Shift Values>> N :: 120.1(3.88) 1.Q69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 K 0.2 Q 0.19 E 0.13 I 0.06 R 0.04 M 0.01 P 0.01 C Shift Assignments>> C :: 177.433 CA :: 59.779 CB :: 28.547 CG :: 34.191 Ave C Shift Values>> C :: 176.39(1.96) CA :: 56.62(2.19) CB :: 29.1(1.97) CG :: 33.72(1.1) CD :: 179.68(1.17) H Shift Assignments>> H :: 9.139 HA :: 3.694 HB2 :: 2.003 HB3 :: 1.657 HG2 :: 2.136 HG3 :: 2.044 HE21 :: 7.223 HE22 :: 6.971 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 :: 120.358 NE2 :: 111.403 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.T70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> C :: 176.394 CA :: 66.028 CB :: 68.198 CG2 :: 21.297 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.809 HA :: 3.979 HB :: 4.333 HG21 :: 1.268 HG22 :: 1.268 HG23 :: 1.268 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.198 Ave N Shift Values>> N :: 115.7(5.05) 1.A71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.54 A 0.39 I 0.03 C 0.02 C Shift Assignments>> CA :: 54.902 CB :: 17.926 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 7.859 HA :: 3.994 HB1 :: 1.366 HB2 :: 1.366 HB3 :: 1.366 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.667 Ave N Shift Values>> N :: 123.23(3.7) 1.L72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 I 0.16 L 0.09 M 0.01 C Shift Assignments>> C :: 179.219 CA :: 58.406 CB :: 38.744 CD1 :: 23.265 Ave C Shift Values>> C :: 176.97(2.09) CA :: 55.65(2.21) CB :: 42.37(1.86) CG :: 26.77(1.25) CD1 :: 24.73(1.71) CD2 :: 24.1(1.78) H Shift Assignments>> H :: 9.261 HA :: 3.915 HB2 :: 1.983 HB3 :: 1.758 HD11 :: 1.016 HD12 :: 1.016 HD13 :: 1.016 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 :: 119.657 Ave N Shift Values>> N :: 121.98(4.07) 1.N73 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 Y 0.17 E 0.16 N 0.13 F 0.1 M 0.04 D 0.04 I 0.03 K 0.01 C Shift Assignments>> CA :: 55.711 CB :: 37.398 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 :: 8.542 HA :: 4.606 HB2 :: 3.050 HB3 :: 2.829 HD21 :: 7.625 HD22 :: 6.882 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 :: 118.851 ND2 :: 111.782 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.S74 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.24 T 0.2 V 0.18 P 0.06 F 0.06 C 0.06 Y 0.05 S 0.04 E 0.01 R 0.01 K 0.01 C Shift Assignments>> C :: 175.881 CA :: 61.405 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.849 HA :: 4.379 HB2 :: 4.137 HB3 :: 3.907 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 :: 118.042 Ave N Shift Values>> N :: 116.3(3.95) 1.L75 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.38 C 0.29 K 0.26 R 0.01 A 0.01 I 0.01 C Shift Assignments>> C :: 176.899 CA :: 56.746 CB :: 41.896 CD1 :: 22.795 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 :: 8.084 HA :: 4.181 HB2 :: 1.836 HB3 :: 1.621 HG :: 0.942 HD11 :: 0.721 HD12 :: 0.721 HD13 :: 0.721 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 :: 124.099 Ave N Shift Values>> N :: 121.98(4.07) 1.A76 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.61 A 0.3 I 0.05 C 0.02 C Shift Assignments>> C :: 180.159 CA :: 55.315 CB :: 17.624 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.695 HA :: 4.134 HB1 :: 1.652 HB2 :: 1.652 HB3 :: 1.652 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 121.934 Ave N Shift Values>> N :: 123.23(3.7) 1.G77 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.1 L 0.06 C Shift Assignments>> C :: 175.177 CA :: 46.066 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.198 HA2 :: 3.917 HA3 :: 3.925 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 105.613 Ave N Shift Values>> N :: 109.91(4.29) 1.Y78 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.41 C 0.2 Y 0.17 F 0.13 E 0.04 V 0.01 C Shift Assignments>> C :: 176.705 CA :: 61.280 CB :: 37.737 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 :: 7.973 HA :: 4.326 HB2 :: 3.121 HB3 :: 3.143 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 :: 123.680 Ave N Shift Values>> N :: 120.79(4.69) 1.Y79 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.28 E 0.26 Y 0.16 F 0.08 I 0.06 M 0.05 K 0.03 N 0.02 C Shift Assignments>> C :: 178.135 CA :: 57.389 CB :: 36.796 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 :: 8.347 HA :: 4.750 HB2 :: 3.159 HB3 :: 3.116 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 :: 119.870 Ave N Shift Values>> N :: 120.79(4.69) 1.T80 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.97 C 0.02 C Shift Assignments>> C :: 175.302 CA :: 64.276 CB :: 69.098 CG2 :: 20.854 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 :: 8.180 HA :: 4.208 HB :: 4.388 HG21 :: 1.232 HG22 :: 1.232 HG23 :: 1.232 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 :: 114.967 Ave N Shift Values>> N :: 115.7(5.05) 1.S81 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.99 C Shift Assignments>> C :: 174.305 CA :: 60.578 CB :: 63.385 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.027 HA :: 4.214 HB2 :: 3.557 HB3 :: 3.299 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 :: 116.664 Ave N Shift Values>> N :: 116.3(3.95) 1.Y82 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> Y 0.26 C 0.24 F 0.19 I 0.1 E 0.1 D 0.02 N 0.02 L 0.01 M 0.01 C Shift Assignments>> C :: 176.069 CA :: 57.676 CB :: 38.160 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 :: 8.396 HA :: 4.612 HB2 :: 3.015 HB3 :: 2.294 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 :: 119.325 Ave N Shift Values>> N :: 120.79(4.69) 1.G83 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.81 C 0.11 L 0.06 C Shift Assignments>> C :: 178.820 CA :: 46.170 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.982 HA2 :: 4.021 HA3 :: 3.877 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 111.287 Ave N Shift Values>> N :: 109.91(4.29) 1.A84 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.81 M 0.16 C 0.01 C Shift Assignments>> C :: 176.933 CA :: 51.514 CB :: 18.109 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.505 HA :: 4.619 HB1 :: 1.379 HB2 :: 1.379 HB3 :: 1.379 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 126.408 Ave N Shift Values>> N :: 123.23(3.7) 1.R85 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 R 0.2 Q 0.16 M 0.16 E 0.12 K 0.09 C Shift Assignments>> CA :: 53.887 CB :: 30.500 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 :: 8.057 HA :: 4.696 HB2 :: 1.965 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 123.060 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.P86 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> P 0.36 V 0.34 C 0.12 I 0.09 R 0.02 E 0.02 K 0.01 C Shift Assignments>> CA :: 62.541 CB :: 31.477 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 :: 4.426 HB2 :: 2.327 HB3 :: 1.844 HD2 :: 3.966 HD3 :: 3.667 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.I87 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.5 I 0.48 A 0.01 C Shift Assignments>> CA :: 58.300 CB :: 37.630 CG1 :: 27.673 CG2 :: 16.436 CD1 :: 12.457 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 :: 8.449 HA :: 3.821 HB :: 1.602 HG12 :: 1.401 HG13 :: 0.905 HG21 :: 0.632 HG22 :: 0.632 HG23 :: 0.632 HD11 :: 0.651 HD12 :: 0.651 HD13 :: 0.651 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 125.558 Ave N Shift Values>> N :: 121.6(4.72) 1.P88 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> V 0.38 P 0.33 C 0.13 I 0.06 R 0.02 K 0.01 E 0.01 M 0.01 C Shift Assignments>> C :: 177.001 CA :: 62.298 CB :: 32.070 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 :: 4.425 HB2 :: 2.470 HB3 :: 1.906 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.E89 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.2 C 0.19 E 0.15 K 0.13 Q 0.11 R 0.11 V 0.03 M 0.02 C Shift Assignments>> C :: 177.756 CA :: 59.711 CB :: 29.119 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 :: 8.861 HA :: 3.871 HB2 :: 2.129 HB3 :: 2.030 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 :: 125.518 Ave N Shift Values>> N :: 120.68(3.68) 1.K90 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.23 V 0.15 R 0.13 K 0.13 E 0.12 M 0.1 Q 0.04 I 0.04 P 0.01 C Shift Assignments>> C :: 178.672 CA :: 59.423 CB :: 31.820 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 :: 8.827 HA :: 3.969 HB2 :: 1.839 HB3 :: 1.734 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 :: 117.281 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.L91 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.47 C 0.31 K 0.19 C Shift Assignments>> CA :: 56.390 CB :: 40.627 CG :: 26.439 CD1 :: 24.835 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 :: 6.857 HA :: 4.212 HB2 :: 1.572 HB3 :: 1.476 HG :: 1.321 HD11 :: 0.673 HD12 :: 0.673 HD13 :: 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 :: 120.818 Ave N Shift Values>> N :: 121.98(4.07) 1.K92 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.43 C 0.4 R 0.14 M 0.01 C Shift Assignments>> C :: 177.480 CA :: 60.613 CB :: 31.812 CG :: 25.200 CD :: 28.948 CE :: 41.514 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 :: 8.156 HA :: 3.558 HB2 :: 1.841 HB3 :: 1.742 HG2 :: 1.330 HG3 :: 1.126 HD2 :: 1.694 HE2 :: 2.987 HE3 :: 2.932 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 :: 120.663 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.K93 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.21 R 0.16 K 0.15 E 0.14 M 0.13 V 0.09 Q 0.06 I 0.02 C Shift Assignments>> C :: 178.757 CA :: 58.546 CB :: 31.726 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 :: 8.156 HA :: 4.032 HB2 :: 1.843 HB3 :: 1.735 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 :: 116.478 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.R94 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 C 0.32 K 0.2 L 0.04 G 0.03 C Shift Assignments>> C :: 177.872 CA :: 58.639 CB :: 29.490 CG :: 26.527 CD :: 42.819 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 :: 7.287 HA :: 4.032 HB2 :: 1.952 HG2 :: 1.595 HG3 :: 1.574 HD2 :: 3.362 HD3 :: 3.294 HE :: 7.438 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 :: 120.980 NE :: 84.685 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.L95 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.32 C 0.27 K 0.18 I 0.12 R 0.08 C Shift Assignments>> C :: 177.342 CA :: 57.009 CB :: 40.718 CG :: 27.034 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 :: 8.365 HA :: 3.597 HB2 :: 1.724 HB3 :: 0.739 HG :: 0.701 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 :: 119.611 Ave N Shift Values>> N :: 121.98(4.07) 1.Q96 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.32 K 0.21 Q 0.2 R 0.16 E 0.03 I 0.01 M 0.01 P 0.01 C Shift Assignments>> C :: 179.502 CA :: 58.743 CB :: 27.315 CG :: 33.222 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 :: 8.126 HA :: 4.033 HB2 :: 2.229 HB3 :: 2.020 HG2 :: 2.656 HG3 :: 2.429 HE21 :: 7.467 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 :: 115.986 NE2 :: 111.504 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L97 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> F 0.2 K 0.17 Y 0.16 C 0.14 L 0.12 D 0.07 I 0.04 R 0.04 C Shift Assignments>> CA :: 57.816 CB :: 41.107 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 :: 7.574 HA :: 4.176 HB2 :: 1.891 HB3 :: 1.791 HG :: 0.945 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 :: 121.721 Ave N Shift Values>> N :: 121.98(4.07) 1.E98 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.17 C 0.17 K 0.16 R 0.15 Q 0.13 E 0.13 L 0.03 M 0.01 V 0.01 C Shift Assignments>> C :: 178.852 CA :: 59.074 CB :: 28.376 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 :: 8.180 HA :: 3.970 HB2 :: 1.918 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.418 Ave N Shift Values>> N :: 120.68(3.68) 1.F99 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.27 E 0.26 Y 0.16 F 0.08 I 0.07 M 0.05 K 0.03 N 0.01 C Shift Assignments>> C :: 178.050 CA :: 57.595 CB :: 36.788 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 :: 8.995 HA :: 4.560 HB2 :: 3.223 HB3 :: 3.199 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 :: 118.943 Ave N Shift Values>> N :: 120.69(4.18) 1.T100 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.98 C 0.01 C Shift Assignments>> CA :: 66.567 CB :: 68.200 CG2 :: 21.160 Ave C Shift Values>> C :: 174.6(1.8) CA :: 62.15(2.72) CB :: 69.64(1.7) CG2 :: 21.44(1.39) H Shift Assignments>> H :: 7.985 HA :: 4.097 HB :: 4.358 HG21 :: 1.303 HG22 :: 1.303 HG23 :: 1.303 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 :: 117.633 Ave N Shift Values>> N :: 115.7(5.05) 1.Q101 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 R 0.32 K 0.23 Q 0.06 M 0.02 P 0.01 C Shift Assignments>> C :: 179.034 CA :: 58.649 CB :: 27.541 CG :: 31.642 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 :: 8.160 HA :: 4.017 HB2 :: 2.356 HB3 :: 2.203 HG2 :: 1.828 HG3 :: 2.195 HE21 :: 7.326 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 :: 122.138 NE2 :: 112.482 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.A102 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.6 A 0.29 I 0.05 C 0.03 C Shift Assignments>> C :: 178.466 CA :: 55.525 CB :: 18.046 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.768 HA :: 4.036 HB1 :: 1.522 HB2 :: 1.522 HB3 :: 1.522 Ave H Shift Values>> H :: 8.2(0.6) HA :: 4.26(0.42) HB :: 1.38(0.25) N Shift Assignments>> N :: 124.541 Ave N Shift Values>> N :: 123.23(3.7) 1.E103 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 E 0.32 I 0.18 K 0.08 Q 0.04 M 0.03 C Shift Assignments>> C :: 178.447 CA :: 59.802 CB :: 29.672 CG :: 35.909 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 :: 8.552 HA :: 3.680 HB2 :: 2.257 HB3 :: 2.265 HG2 :: 2.364 HG3 :: 2.152 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 :: 120.048 Ave N Shift Values>> N :: 120.68(3.68) 1.R104 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.2 C 0.17 R 0.16 Q 0.16 K 0.14 I 0.06 M 0.05 V 0.02 C Shift Assignments>> C :: 178.958 CA :: 58.135 CB :: 29.742 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 :: 8.242 HA :: 4.214 HB2 :: 2.018 HB3 :: 1.946 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 :: 119.448 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.S105 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.24 I 0.23 V 0.22 P 0.1 C 0.04 F 0.04 Y 0.03 S 0.02 E 0.01 R 0.01 C Shift Assignments>> CA :: 61.917 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.087 HA :: 4.290 HB2 :: 4.040 HB3 :: 4.040 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 :: 117.329 Ave N Shift Values>> N :: 116.3(3.95) 1.I106 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.54 I 0.45 C Shift Assignments>> CA :: 61.487 CB :: 35.600 CG1 :: 26.891 CG2 :: 16.852 CD1 :: 10.191 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 :: 8.403 HA :: 4.113 HB :: 2.371 HG12 :: 1.840 HG13 :: 1.281 HG21 :: 0.978 HG22 :: 0.978 HG23 :: 0.978 HD11 :: 0.850 HD12 :: 0.850 HD13 :: 0.850 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 124.394 Ave N Shift Values>> N :: 121.6(4.72) 1.E107 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> E 0.17 C 0.17 K 0.16 Q 0.15 I 0.13 R 0.12 M 0.02 V 0.02 L 0.01 HN Overlap>> 1.V18 1.A59 1.V18 1.A59 C Shift Assignments>> C :: 177.494 CA :: 58.849 CB :: 29.052 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 :: 8.187 HA :: 4.126 HB2 :: 2.330 HB3 :: 2.199 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 :: 123.223 Ave N Shift Values>> N :: 120.68(3.68) 1.R108 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.41 C 0.33 K 0.19 G 0.03 C Shift Assignments>> C :: 175.927 CA :: 55.584 CB :: 30.806 CD :: 42.884 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 :: 7.651 HA :: 4.431 HB2 :: 2.175 HB3 :: 1.912 HG2 :: 1.845 HD2 :: 3.237 HD3 :: 3.245 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 :: 117.394 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.G109 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.8 C 0.09 L 0.07 R 0.01 C Shift Assignments>> C :: 174.031 CA :: 45.823 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.190 HA2 :: 4.141 HA3 :: 4.060 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.712 Ave N Shift Values>> N :: 109.91(4.29) 1.V110 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> V 0.54 C 0.44 C Shift Assignments>> CA :: 61.176 CB :: 32.361 CG1 :: 19.111 CG2 :: 21.808 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 :: 7.999 HA :: 4.465 HB :: 2.559 HG11 :: 0.981 HG12 :: 0.981 HG13 :: 0.981 HG21 :: 0.941 HG22 :: 0.941 HG23 :: 0.941 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 :: 120.563 Ave N Shift Values>> N :: 121.02(4.96) ########################################################################### Overall Results: #Consistent: 107 #Clerical: 0 #Suspicious: 2 #Anomalous: 1 #Mistyped: 0 #Indeterminable: 0 Typing Results: #Consistent: 110 #Suspicious: 0 #Mistyped: 0 #Indeterminable: 0 Shift Relative Order (SRO) Results: #Consistent: 110 #Suspicious: 0 C Shift Results: #Consistent: 378 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 1 H Shift Results: #Consistent: 612 #Duplicate: 0 #Unknown: 0 #Suspicious: 2 #Anomalous: 0 N Shift Results: #Consistent: 121 #Duplicate: 0 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.C1 CA = 67.095(A), Expected = 57.43, Std = 3.4100, ChiSquare = 4.5925e-03 1.T8 H = 10.385(S), Expected = 8.27, Std = 0.6200, ChiSquare = 6.4656e-04 1.R52 HB3 = 0.785(S), Expected = 1.78, Std = 0.2800, ChiSquare = 3.8004e-04