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.L3 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> A 0.57 C 0.4 L 0.02 C Shift Assignments>> C :: 174.994 CA :: 53.329 CB :: 39.382 CG :: 24.299 CD1 :: 21.036 CD2 :: 22.074 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>> HA :: 4.257 HB2 :: 1.552 HB3 :: 1.587 HG :: 1.576 HD11 :: 0.809 HD12 :: 0.809 HD13 :: 0.809 HD21 :: 0.846 HD22 :: 0.846 HD23 :: 0.846 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) 1.Q4 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 C 0.36 K 0.18 M 0.02 Q 0.02 C Shift Assignments>> C :: 173.357 CA :: 53.791 CB :: 26.456 CG :: 31.182 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 :: 8.234 HA :: 4.211 HB2 :: 1.903 HB3 :: 2.002 HG2 :: 2.214 HG3 :: 2.291 HE21 :: 6.799 HE22 :: 7.461 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 :: 119.506 NE2 :: 112.374 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.D5 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.54 C 0.17 D 0.13 Y 0.05 F 0.04 L 0.01 E 0.01 C Shift Assignments>> C :: 173.492 CA :: 52.309 CB :: 38.312 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 :: 8.090 HA :: 4.458 HB2 :: 2.568 HB3 :: 2.568 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 :: 120.683 Ave N Shift Values>> N :: 120.73(4.2) 1.H6 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.57 C 0.36 W 0.06 C Shift Assignments>> C :: 172.801 CA :: 53.874 CB :: 27.878 CD2 :: 117.018 CE1 :: 135.411 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.103 HA :: 4.540 HB2 :: 3.047 HB3 :: 3.082 HD2 :: 6.960 HE1 :: 7.864 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 118.844 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.I7 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.91 I 0.07 C Shift Assignments>> C :: 173.268 CA :: 58.740 CB :: 35.788 CG1 :: 24.743 CG2 :: 14.742 CD1 :: 10.174 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 :: 7.862 HA :: 4.010 HB :: 1.770 HG12 :: 1.043 HG13 :: 1.341 HG21 :: 0.785 HG22 :: 0.785 HG23 :: 0.785 HD11 :: 0.743 HD12 :: 0.743 HD13 :: 0.743 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 121.598 Ave N Shift Values>> N :: 121.6(4.72) 1.K8 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 A 0.29 L 0.02 M 0.01 R 0.01 C Shift Assignments>> C :: 173.899 CA :: 53.677 CB :: 30.355 CG :: 22.106 CD :: 26.404 CE :: 39.469 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 :: 8.231 HA :: 4.313 HB2 :: 1.702 HB3 :: 1.771 HG2 :: 1.328 HG3 :: 1.390 HD2 :: 1.616 HD3 :: 1.616 HE2 :: 2.924 HE3 :: 2.924 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 124.980 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.V9 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.82 I 0.11 V 0.05 C Shift Assignments>> C :: 173.760 CA :: 59.814 CB :: 30.058 CG1 :: 18.081 CG2 :: 18.567 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 :: 8.044 HA :: 4.089 HB :: 2.045 HG11 :: 0.874 HG12 :: 0.874 HG13 :: 0.874 HG21 :: 0.879 HG22 :: 0.879 HG23 :: 0.879 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 :: 121.366 Ave N Shift Values>> N :: 121.02(4.96) 1.T10 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.43 C 0.26 S 0.24 A 0.05 HN Overlap>> 1.S53 1.S53 C Shift Assignments>> C :: 172.135 CA :: 59.134 CB :: 67.415 CG2 :: 19.070 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 :: 8.076 HA :: 4.302 HB :: 4.292 HG21 :: 1.150 HG22 :: 1.150 HG23 :: 1.150 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 116.817 Ave N Shift Values>> N :: 115.7(5.05) 1.Q11 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.39 C 0.35 K 0.21 M 0.02 Q 0.01 C Shift Assignments>> C :: 173.944 CA :: 54.517 CB :: 26.250 CG :: 30.928 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 :: 8.463 HA :: 4.046 HB2 :: 1.902 HB3 :: 1.995 HG2 :: 2.288 HG3 :: 2.288 HE21 :: 6.751 HE22 :: 7.581 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 :: 122.059 NE2 :: 112.161 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E12 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 Q 0.27 K 0.21 R 0.12 E 0.04 M 0.01 HN Overlap>> 1.S49 1.S49 C Shift Assignments>> C :: 174.746 CA :: 55.235 CB :: 27.180 CG :: 33.741 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 :: 8.449 HA :: 4.093 HB2 :: 1.903 HB3 :: 1.903 HG2 :: 2.210 HG3 :: 2.210 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 :: 120.415 Ave N Shift Values>> N :: 120.68(3.68) 1.Q13 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.38 C 0.35 K 0.2 Q 0.02 M 0.02 HN Overlap>> 1.M20 1.M20 C Shift Assignments>> C :: 173.693 CA :: 54.132 CB :: 26.420 CG :: 31.236 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 :: 8.031 HA :: 4.113 HB2 :: 1.912 HB3 :: 1.995 HG2 :: 2.219 HG3 :: 2.219 HE21 :: 6.654 HE22 :: 7.343 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 :: 119.721 NE2 :: 111.640 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.Y14 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.77 Y 0.17 H 0.04 C Shift Assignments>> C :: 173.916 CA :: 56.572 CB :: 35.879 CD1 :: 130.451 CE1 :: 115.700 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 :: 8.111 HA :: 4.339 HB2 :: 2.881 HB3 :: 2.968 HD1 :: 6.995 HD2 :: 6.995 HE1 :: 6.741 HE2 :: 6.741 Ave H Shift Values>> H :: 8.37(0.75) HA :: 4.63(0.56) HB2 :: 2.91(0.37) HB3 :: 2.91(0.37) HD1 :: 6.87(0.65) HD2 :: 6.86(0.68) HE1 :: 6.64(0.58) HE2 :: 6.63(0.61) HH :: 9.25(1.34) N Shift Assignments>> N :: 120.541 Ave N Shift Values>> N :: 120.79(4.69) 1.E15 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 Q 0.28 K 0.21 R 0.11 E 0.05 M 0.01 HN Overlap>> 1.S49 1.S49 C Shift Assignments>> C :: 174.448 CA :: 55.047 CB :: 27.226 CG :: 33.840 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 :: 8.287 HA :: 4.009 HB2 :: 1.918 HB3 :: 1.918 HG2 :: 2.182 HG3 :: 2.182 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 :: 120.398 Ave N Shift Values>> N :: 120.68(3.68) 1.L16 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.54 C 0.42 L 0.02 C Shift Assignments>> C :: 175.089 CA :: 53.425 CB :: 39.554 CG :: 24.235 CD1 :: 21.184 CD2 :: 21.999 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 :: 7.785 HA :: 4.138 HB2 :: 1.413 HB3 :: 1.504 HG :: 1.422 HD11 :: 0.738 HD12 :: 0.738 HD13 :: 0.738 HD21 :: 0.799 HD22 :: 0.799 HD23 :: 0.799 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 :: 121.323 Ave N Shift Values>> N :: 121.98(4.07) 1.Y17 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.78 Y 0.13 H 0.06 C Shift Assignments>> C :: 173.931 CA :: 56.143 CB :: 35.501 CD1 :: 130.500 CE1 :: 115.600 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 :: 8.038 HA :: 4.380 HB2 :: 2.905 HB3 :: 2.905 HD1 :: 7.019 HD2 :: 7.019 HE1 :: 6.738 HE2 :: 6.738 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 :: 119.465 Ave N Shift Values>> N :: 120.79(4.69) 1.C18 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.31 L 0.26 C 0.12 R 0.12 I 0.04 Q 0.03 H 0.02 M 0.02 W 0.02 C Shift Assignments>> C :: 172.457 CA :: 56.997 CB :: 25.080 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.021 HA :: 4.236 HB2 :: 2.734 HB3 :: 2.769 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 :: 119.913 Ave N Shift Values>> N :: 119.95(4.79) 1.E19 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.31 Q 0.27 K 0.21 R 0.13 E 0.03 M 0.02 C Shift Assignments>> C :: 174.151 CA :: 54.535 CB :: 27.244 CG :: 33.568 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 :: 8.151 HA :: 4.130 HB2 :: 2.004 HB3 :: 2.004 HG2 :: 2.236 HG3 :: 2.236 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 :: 122.431 Ave N Shift Values>> N :: 120.68(3.68) 1.M20 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.7 M 0.22 A 0.07 HN Overlap>> 1.Q13 1.Q13 C Shift Assignments>> C :: 174.200 CA :: 53.238 CB :: 30.237 CG :: 29.365 CE :: 14.239 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 :: 8.109 HA :: 4.352 HB2 :: 1.951 HB3 :: 2.026 HG2 :: 2.437 HG3 :: 2.525 HE1 :: 1.934 HE2 :: 1.934 HE3 :: 1.934 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 :: 119.754 Ave N Shift Values>> N :: 120.1(3.88) 1.G21 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.33 L 0.28 K 0.09 C 0.07 D 0.06 F 0.05 G 0.03 Y 0.03 I 0.01 C Shift Assignments>> C :: 171.928 CA :: 42.930 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.231 HA2 :: 3.861 HA3 :: 3.960 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 109.484 Ave N Shift Values>> N :: 109.91(4.29) 1.S22 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Indeterminable PRTL>> S 0.97 C 0.02 C Shift Assignments>> C :: 172.206 CA :: 55.570 CB :: 61.525 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> HA :: 4.492 HB2 :: 3.822 HB3 :: 3.859 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.T23 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.33 S 0.32 C 0.27 A 0.07 C Shift Assignments>> C :: 171.811 CA :: 58.937 CB :: 67.250 CG2 :: 19.007 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 :: 8.470 HA :: 4.295 HB :: 4.172 HG21 :: 1.102 HG22 :: 1.102 HG23 :: 1.102 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 124.043 Ave N Shift Values>> N :: 115.7(5.05) 1.F24 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 Y 0.14 F 0.01 W 0.01 C Shift Assignments>> C :: 173.411 CA :: 56.697 CB :: 36.538 CD1 :: 129.800 CE1 :: 127.056 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 :: 8.374 HA :: 4.239 HB2 :: 3.019 HB3 :: 3.011 HD1 :: 7.130 HD2 :: 7.130 HE1 :: 7.205 HE2 :: 7.205 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 124.732 Ave N Shift Values>> N :: 120.69(4.18) 1.Q25 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.42 C 0.36 K 0.17 M 0.02 Q 0.01 C Shift Assignments>> C :: 172.431 CA :: 54.078 CB :: 26.414 CG :: 30.796 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 :: 8.457 HA :: 4.038 HB2 :: 1.895 HB3 :: 1.971 HG2 :: 2.215 HG3 :: 2.294 HE21 :: 6.760 HE22 :: 7.647 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.820 NE2 :: 112.198 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.L26 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.76 C 0.22 C Shift Assignments>> C :: 173.895 CA :: 52.123 CB :: 40.543 CG :: 23.753 CD1 :: 20.331 CD2 :: 22.362 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 :: 6.985 HA :: 4.229 HB2 :: 1.152 HB3 :: 1.436 HG :: 1.426 HD11 :: 0.556 HD12 :: 0.556 HD13 :: 0.556 HD21 :: 0.624 HD22 :: 0.624 HD23 :: 0.624 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 :: 119.079 Ave N Shift Values>> N :: 121.98(4.07) 1.C27 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.14 Q 0.13 W 0.13 E 0.12 C 0.11 H 0.11 R 0.11 I 0.06 L 0.03 M 0.02 C Shift Assignments>> C :: 174.439 CA :: 57.847 CB :: 28.648 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.905 HA :: 4.013 HB2 :: 2.506 HB3 :: 3.525 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 :: 125.151 Ave N Shift Values>> N :: 119.95(4.79) 1.K28 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.75 A 0.14 L 0.06 R 0.01 M 0.01 C Shift Assignments>> C :: 174.678 CA :: 54.324 CB :: 30.086 CG :: 22.694 CD :: 25.897 CE :: 39.387 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 :: 9.351 HA :: 4.157 HB2 :: 1.905 HB3 :: 1.980 HG2 :: 1.471 HG3 :: 1.532 HD2 :: 1.525 HD3 :: 1.525 HE2 :: 2.890 HE3 :: 2.890 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 :: 128.840 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I29 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.85 I 0.13 C Shift Assignments>> C :: 174.239 CA :: 62.114 CB :: 33.870 CG1 :: 25.518 CG2 :: 15.177 CD1 :: 10.306 Ave C Shift Values>> C :: 175.82(1.95) CA :: 61.59(2.78) CB :: 38.58(2.09) CG1 :: 27.65(2.32) CG2 :: 17.36(1.6) CD1 :: 13.41(1.91) H Shift Assignments>> H :: 9.040 HA :: 3.804 HB :: 2.433 HG12 :: 0.649 HG13 :: 1.466 HG21 :: 0.791 HG22 :: 0.791 HG23 :: 0.791 HD11 :: 0.268 HD12 :: 0.268 HD13 :: 0.268 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 122.718 Ave N Shift Values>> N :: 121.6(4.72) 1.C30 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 Q 0.14 R 0.12 C 0.12 W 0.11 K 0.11 E 0.1 M 0.06 L 0.01 C Shift Assignments>> C :: 172.978 CA :: 54.957 CB :: 29.778 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.572 HA :: 4.548 HB2 :: 2.714 HB3 :: 2.964 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 116.356 Ave N Shift Values>> N :: 119.95(4.79) 1.A31 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.58 A 0.38 C 0.02 C Shift Assignments>> C :: 173.139 CA :: 50.802 CB :: 14.634 Ave C Shift Values>> C :: 177.8(2.18) CA :: 53.16(2.06) CB :: 18.9(1.85) H Shift Assignments>> H :: 8.205 HA :: 4.107 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 :: 125.526 Ave N Shift Values>> N :: 123.23(3.7) 1.E32 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> M 0.31 C 0.27 Q 0.22 K 0.1 E 0.07 R 0.01 C Shift Assignments>> C :: 172.325 CA :: 55.146 CB :: 31.181 CG :: 33.326 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 :: 8.416 HA :: 4.467 HB2 :: 1.823 HB3 :: 1.896 HG2 :: 2.076 HG3 :: 2.186 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 :: 117.579 Ave N Shift Values>> N :: 120.68(3.68) 1.N33 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.55 C 0.25 D 0.1 G 0.02 Y 0.02 F 0.01 C Shift Assignments>> C :: 171.355 CA :: 49.320 CB :: 38.457 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 :: 7.872 HA :: 4.900 HB2 :: 2.843 HB3 :: 3.165 HD21 :: 7.171 HD22 :: 8.333 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 :: 120.399 ND2 :: 119.170 Ave N Shift Values>> N :: 119.13(4.42) ND2 :: 112.83(2.6) 1.D34 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.57 C 0.19 D 0.1 Y 0.04 F 0.03 E 0.01 L 0.01 M 0.01 C Shift Assignments>> C :: 174.243 CA :: 51.809 CB :: 38.007 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 :: 8.565 HA :: 4.679 HB2 :: 2.504 HB3 :: 2.386 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 :: 120.661 Ave N Shift Values>> N :: 120.73(4.2) 1.K35 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.76 A 0.16 M 0.02 L 0.01 C Shift Assignments>> C :: 172.938 CA :: 54.973 CB :: 30.617 CG :: 22.127 CD :: 25.913 CE :: 39.194 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 :: 8.544 HA :: 3.411 HB2 :: 1.414 HB3 :: 1.524 HG2 :: 1.431 HG3 :: 1.431 HE2 :: 2.864 HE3 :: 2.864 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 :: 119.199 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.D36 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> N 0.53 D 0.19 C 0.15 Y 0.04 F 0.03 L 0.03 C Shift Assignments>> C :: 172.860 CA :: 51.609 CB :: 39.018 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 :: 8.327 HA :: 4.724 HB2 :: 2.530 HB3 :: 3.137 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 :: 119.134 Ave N Shift Values>> N :: 120.73(4.2) 1.V37 Overall: Anomalous Typing: Consistent SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.89 V 0.04 A 0.04 I 0.01 C Shift Assignments>> C :: 167.519(A) CA :: 58.259 CB :: 32.277 CG1 :: 17.351 CG2 :: 19.697 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 :: 8.544 HA :: 4.877 HB :: 1.939 HG11 :: 0.668 HG12 :: 0.668 HG13 :: 0.668 HG21 :: 0.801 HG22 :: 0.801 HG23 :: 0.801 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 :: 121.970 Ave N Shift Values>> N :: 121.02(4.96) 1.K38 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.5 C 0.48 M 0.01 HN Overlap>> 1.I39 1.I39 C Shift Assignments>> C :: 172.681 CA :: 51.123 CB :: 33.697 CG :: 21.747 CD :: 27.029 CE :: 39.270 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 :: 8.621 HA :: 4.991 HB2 :: 1.314 HB3 :: 1.656 HG2 :: 0.963 HG3 :: 1.120 HD2 :: 1.444 HD3 :: 1.521 HE2 :: 2.736 HE3 :: 2.736 Ave H Shift Values>> H :: 8.22(0.64) HA :: 4.28(0.45) HB2 :: 1.79(0.25) HB3 :: 1.78(0.26) HG2 :: 1.38(0.27) HG3 :: 1.37(0.29) HD2 :: 1.61(0.25) HD3 :: 1.61(0.25) HE2 :: 2.93(0.2) HE3 :: 2.93(0.2) HZ :: 7.52(0.36) N Shift Assignments>> N :: 126.381 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.I39 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.81 I 0.1 A 0.06 HN Overlap>> 1.K38 1.K38 C Shift Assignments>> C :: 172.642 CA :: 57.768 CB :: 35.691 CG1 :: 25.694 CG2 :: 18.942 CD1 :: 9.995 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 :: 8.723 HA :: 4.239 HB :: 2.169 HG12 :: 1.320 HG13 :: 1.628 HG21 :: 1.015 HG22 :: 1.015 HG23 :: 1.015 HD11 :: 0.958 HD12 :: 0.958 HD13 :: 0.958 Ave H Shift Values>> H :: 8.26(0.71) HA :: 4.2(0.56) HB :: 1.8(0.31) HG2 :: 0.8(0.29) HG12 :: 1.3(0.4) HG13 :: 1.24(0.4) HD1 :: 0.7(0.3) N Shift Assignments>> N :: 126.398 Ave N Shift Values>> N :: 121.6(4.72) 1.E40 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> P 0.85 C 0.08 R 0.02 K 0.01 C Shift Assignments>> C :: 173.596 CA :: 49.793(S) CB :: 28.210 CG :: 31.851 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 :: 8.506 HA :: 4.753 HB2 :: 1.490 HB3 :: 1.763 HG2 :: 1.858 HG3 :: 2.062 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 124.864 Ave N Shift Values>> N :: 120.68(3.68) 1.P41 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.83 G 0.15 A 0.01 C Shift Assignments>> C :: 175.073 CA :: 61.111 CB :: 32.275 CG :: 22.022(S) CD :: 47.673 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 :: 4.864 HB2 :: 2.160 HB3 :: 2.218 HG2 :: 1.852 HG3 :: 2.011 HD2 :: 3.381 HD3 :: 4.023 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.C42 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.14 R 0.13 Q 0.13 W 0.11 C 0.11 E 0.1 H 0.1 I 0.07 L 0.04 M 0.01 C Shift Assignments>> C :: 173.877 CA :: 58.021 CB :: 28.242 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.828 HA :: 4.208 HB2 :: 2.518 HB3 :: 2.888 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 122.434 Ave N Shift Values>> N :: 119.95(4.79) 1.G43 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.37 L 0.27 C 0.08 G 0.07 D 0.05 K 0.05 F 0.04 Y 0.02 I 0.01 C Shift Assignments>> C :: 171.981 CA :: 43.347 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.679 HA2 :: 3.507 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 :: 112.123 Ave N Shift Values>> N :: 109.91(4.29) 1.H44 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.4 H 0.39 W 0.2 C Shift Assignments>> C :: 170.742 CA :: 58.368 CB :: 28.434 CD2 :: 116.189 CE1 :: 135.369 Ave C Shift Values>> C :: 175.19(2.14) CA :: 56.37(2.4) CB :: 29.95(2.15) CG :: 130.59(3.41) CD2 :: 119.84(3.3) CE1 :: 136.05(3.58) H Shift Assignments>> H :: 8.329 HA :: 4.339 HB2 :: 2.813 HB3 :: 3.262 HD2 :: 7.033 HE1 :: 7.784 Ave H Shift Values>> H :: 8.25(0.74) HA :: 4.62(0.51) HB2 :: 3.12(0.43) HB3 :: 3.11(0.45) HD1 :: 10.14(3.5) HD2 :: 7.08(0.5) HE1 :: 8.08(0.57) HE2 :: 10.43(3.11) N Shift Assignments>> N :: 121.393 Ave N Shift Values>> N :: 119.44(4.52) ND1 :: 190.74(22.84) NE2 :: 179.81(13.86) 1.L45 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> G 0.46 A 0.32 C 0.11 L 0.08 C Shift Assignments>> C :: 174.464 CA :: 50.729 CB :: 43.574 CG :: 24.552 CD1 :: 21.749 CD2 :: 23.315 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 :: 8.241 HA :: 5.570 HB2 :: 1.199 HB3 :: 1.736 HG :: 1.841 HD11 :: 0.802 HD12 :: 0.802 HD13 :: 0.802 HD21 :: 0.876 HD22 :: 0.876 HD23 :: 0.876 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 :: 118.469 Ave N Shift Values>> N :: 121.98(4.07) 1.M46 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.8 A 0.18 C Shift Assignments>> C :: 170.736 CA :: 52.804 CB :: 31.945 CG :: 26.065(S) CE :: 14.836 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 :: 8.707 HA :: 4.842 HB2 :: 2.596 HB3 :: 2.596 HG2 :: 2.087 HG3 :: 2.500 HE1 :: 1.792 HE2 :: 1.792 HE3 :: 1.792 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 :: 114.897 Ave N Shift Values>> N :: 120.1(3.88) 1.C47 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.17 C 0.15 R 0.14 M 0.12 W 0.11 Q 0.1 E 0.09 K 0.07 C Shift Assignments>> C :: 173.909 CA :: 54.325 CB :: 30.725 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.436 HA :: 5.629 HB2 :: 2.724 HB3 :: 3.507 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 :: 119.575 Ave N Shift Values>> N :: 119.95(4.79) 1.T48 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.75 C 0.15 S 0.09 C Shift Assignments>> C :: 174.333 CA :: 64.516 CB :: 66.288 CG2 :: 18.891 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 :: 9.842 HA :: 3.768 HB :: 4.223 HG21 :: 1.176 HG22 :: 1.176 HG23 :: 1.176 Ave H Shift Values>> H :: 8.27(0.62) HA :: 4.48(0.5) HB :: 4.17(0.37) HG1 :: 4.4(1.92) HG2 :: 1.16(0.28) HG21 :: 1.16(0.28) HG22 :: 1.16(0.28) HG23 :: 1.16(0.28) N Shift Assignments>> N :: 119.945 Ave N Shift Values>> N :: 115.7(5.05) 1.S49 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.97 C 0.02 HN Overlap>> 1.E15 1.E15 1.E12 1.E12 C Shift Assignments>> C :: 175.059 CA :: 59.828 CB :: 59.717 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.355 HA :: 4.222 HB2 :: 4.043 HB3 :: 4.119 Ave H Shift Values>> H :: 8.29(0.62) HA :: 4.51(0.43) HB2 :: 3.88(0.29) HB3 :: 3.87(0.31) HG :: 5.33(1.16) N Shift Assignments>> N :: 120.468 Ave N Shift Values>> N :: 116.3(3.95) 1.C50 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> I 0.43 P 0.41 C 0.07 R 0.01 V 0.01 W 0.01 C Shift Assignments>> C :: 176.081 CA :: 63.076 CB :: 26.078 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 9.464 HA :: 3.922 HB2 :: 2.626 HB3 :: 2.987 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 :: 126.744 Ave N Shift Values>> N :: 119.95(4.79) 1.L51 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.61 A 0.32 I 0.05 C Shift Assignments>> C :: 175.495 CA :: 55.914 CB :: 38.662 CD1 :: 19.515 CD2 :: 23.738 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 :: 7.948 HA :: 4.064 HB2 :: 1.419 HB3 :: 2.015 HG :: 1.550 HD11 :: 0.936 HD12 :: 0.936 HD13 :: 0.936 HD21 :: 0.887 HD22 :: 0.887 HD23 :: 0.887 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 :: 121.951 Ave N Shift Values>> N :: 121.98(4.07) 1.T52 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> T 0.62 S 0.19 C 0.18 C Shift Assignments>> C :: 174.139 CA :: 64.017 CB :: 66.115 CG2 :: 18.837 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 :: 8.786 HA :: 4.024 HB :: 4.277 HG21 :: 1.217 HG22 :: 1.217 HG23 :: 1.217 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 :: 115.258 Ave N Shift Values>> N :: 115.7(5.05) 1.S53 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.98 C 0.01 HN Overlap>> 1.T10 1.T10 C Shift Assignments>> C :: 174.456 CA :: 59.090 CB :: 60.146 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 8.115 HA :: 4.204 HB2 :: 3.931 HB3 :: 3.964 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 :: 116.852 Ave N Shift Values>> N :: 116.3(3.95) 1.W54 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.83 W 0.16 C Shift Assignments>> C :: 175.981 CA :: 57.323 CB :: 26.812 CD1 :: 124.374 CE3 :: 118.101 CZ2 :: 112.071 CZ3 :: 119.473 CH2 :: 121.982 Ave C Shift Values>> C :: 176.1(1.89) CA :: 57.71(2.65) CB :: 30.16(2.19) CG :: 110.37(1.55) CD1 :: 126.16(1.76) CD2 :: 127.4(1.33) CE2 :: 137.38(2.86) CE3 :: 120.38(1.5) CZ2 :: 114.19(1.09) CZ3 :: 121.57(1.76) CH2 :: 123.75(1.34) H Shift Assignments>> H :: 8.123 HA :: 4.371 HB2 :: 3.311 HB3 :: 3.500 HD1 :: 6.934 HE1 :: 9.438 HE3 :: 7.542 HZ2 :: 7.260 HZ3 :: 7.037 HH2 :: 7.067 Ave H Shift Values>> H :: 8.35(0.84) HA :: 4.74(0.55) HB2 :: 3.22(0.36) HB3 :: 3.18(0.36) HD1 :: 7.16(0.34) HE1 :: 10.13(0.53) HE3 :: 7.17(1.03) HZ2 :: 7.14(0.89) HZ3 :: 6.68(1.02) HH2 :: 6.82(0.94) N Shift Assignments>> N :: 123.556 NE1 :: 129.448 Ave N Shift Values>> N :: 121.87(4.58) NE1 :: 129.48(2.56) 1.Q55 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.33 K 0.27 R 0.25 Q 0.09 M 0.02 C Shift Assignments>> C :: 177.300 CA :: 56.484 CB :: 26.190 CG :: 32.249 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 :: 8.502 HA :: 3.999 HB2 :: 2.028 HB3 :: 2.317 HG2 :: 2.424 HG3 :: 2.724 HE21 :: 6.799 HE22 :: 7.140 Ave H Shift Values>> H :: 8.22(0.62) HA :: 4.28(0.44) HB2 :: 2.05(0.28) HB3 :: 2.04(0.29) HG2 :: 2.32(0.29) HG3 :: 2.32(0.29) HE21 :: 7.17(0.46) HE22 :: 7.07(0.49) N Shift Assignments>> N :: 118.044 NE2 :: 109.838 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.E56 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.34 Q 0.26 K 0.18 R 0.1 E 0.06 M 0.01 I 0.01 C Shift Assignments>> C :: 174.787 CA :: 55.909 CB :: 26.895 CG :: 34.046 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 :: 8.467 HA :: 4.057 HB2 :: 2.074 HB3 :: 2.074 HG2 :: 2.247 HG3 :: 2.449 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 :: 119.448 Ave N Shift Values>> N :: 120.68(3.68) 1.S57 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> S 0.94 C 0.05 C Shift Assignments>> C :: 170.849 CA :: 55.540 CB :: 60.928 Ave C Shift Values>> C :: 174.53(1.73) CA :: 58.57(2.12) CB :: 63.8(1.57) H Shift Assignments>> H :: 7.438 HA :: 4.607 HB2 :: 3.840 HB3 :: 3.840 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 :: 113.752 Ave N Shift Values>> N :: 116.3(3.95) 1.E58 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.4 C 0.38 M 0.08 Q 0.05 R 0.05 C Shift Assignments>> C :: 173.743 CA :: 54.442 CB :: 24.603 CG :: 33.499 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 :: 7.855 HA :: 3.772 HB2 :: 1.662 HB3 :: 1.852 HG2 :: 1.742 HG3 :: 1.867 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 115.908 Ave N Shift Values>> N :: 120.68(3.68) 1.G59 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Consistent PRTL>> K 0.26 L 0.2 D 0.15 F 0.1 C 0.07 Y 0.07 R 0.05 I 0.03 N 0.02 C Shift Assignments>> C :: 170.850 CA :: 41.724 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.588 HA2 :: 1.643(S) HA3 :: 2.949 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 108.032 Ave N Shift Values>> N :: 109.91(4.29) 1.Q60 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> R 0.32 C 0.32 P 0.21 K 0.09 M 0.01 Q 0.01 C Shift Assignments>> C :: 173.108 CA :: 52.422 CB :: 27.049 CG :: 30.948 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 :: 7.973 HA :: 4.366 HB2 :: 1.913 HB3 :: 2.072 HG2 :: 2.291 HG3 :: 2.291 HE21 :: 6.755 HE22 :: 7.399 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 :: 122.690 NE2 :: 112.703 Ave N Shift Values>> N :: 119.92(4.01) NE2 :: 111.81(2.2) 1.G61 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.29 K 0.2 R 0.13 D 0.11 F 0.08 C 0.07 Y 0.05 I 0.02 N 0.01 C Shift Assignments>> C :: 170.249 CA :: 42.210 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 8.301 HA2 :: 3.700 HA3 :: 3.920 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 110.794 Ave N Shift Values>> N :: 109.91(4.29) 1.C62 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.18 C 0.14 Q 0.14 R 0.12 W 0.11 K 0.1 E 0.08 M 0.07 L 0.01 C Shift Assignments>> C :: 172.914 CA :: 54.008 CB :: 29.716 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.549 HA :: 4.227 HB2 :: 2.943 HB3 :: 3.283 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 :: 123.683 Ave N Shift Values>> N :: 119.95(4.79) 1.P63 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Consistent H Shifts: Suspicious N Shifts: Indeterminable PRTL>> C 0.73 G 0.26 C Shift Assignments>> C :: 174.143 CA :: 61.689 CB :: 28.534 CG :: 23.761 CD :: 47.563 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 :: 2.611(S) HB2 :: 0.470(S) HB3 :: 0.620(S) HG2 :: 0.887 HG3 :: 1.286 HD2 :: 3.270 HD3 :: 3.503 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.F64 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.95 F 0.04 C Shift Assignments>> C :: 174.243 CA :: 56.720 CB :: 36.458 CD1 :: 128.200 CE1 :: 128.600 CZ :: 127.400 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 :: 8.968 HA :: 4.250 HB2 :: 2.112 HB3 :: 2.380 HD1 :: 6.743 HD2 :: 6.743 HE1 :: 7.255 HE2 :: 7.255 HZ :: 7.312 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 :: 117.008 Ave N Shift Values>> N :: 120.69(4.18) 1.C65 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> H 0.15 R 0.15 C 0.13 W 0.12 E 0.12 Q 0.11 M 0.09 K 0.07 C Shift Assignments>> C :: 173.198 CA :: 55.870 CB :: 30.559 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 7.968 HA :: 4.906 HB2 :: 2.705 HB3 :: 3.387 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 :: 117.505 Ave N Shift Values>> N :: 119.95(4.79) 1.R66 Overall: Mistyped Typing: Mistyped SRO: Consistent C Shifts: Anomalous H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.59 C 0.37 K 0.01 C Shift Assignments>> C :: 172.921 CA :: 54.763 CB :: 24.286(A) CG :: 24.893 CD :: 40.082 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 :: 8.761 HA :: 4.365 HB2 :: 2.084 HB3 :: 2.151 HG2 :: 1.556 HG3 :: 1.658 HD2 :: 3.254 HD3 :: 3.297 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 :: 118.763 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.C67 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> K 0.21 R 0.2 L 0.18 C 0.13 Q 0.07 I 0.06 H 0.04 W 0.04 E 0.02 M 0.01 C Shift Assignments>> C :: 171.160 CA :: 57.119 CB :: 25.911 Ave C Shift Values>> C :: 174.78(1.99) CA :: 57.43(3.41) CB :: 34.15(6.77) H Shift Assignments>> H :: 8.223 HA :: 4.419 HB2 :: 2.956 HB3 :: 3.129 Ave H Shift Values>> H :: 8.42(0.66) HA :: 4.73(0.57) HB2 :: 2.95(0.43) HB3 :: 2.98(0.45) HG :: 1.66(0.48) N Shift Assignments>> N :: 120.627 Ave N Shift Values>> N :: 119.95(4.79) 1.E68 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.3 Q 0.27 K 0.22 R 0.13 E 0.03 M 0.02 C Shift Assignments>> C :: 173.764 CA :: 54.752 CB :: 27.302 CG :: 33.538 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 :: 8.416 HA :: 4.025 HB2 :: 1.895 HB3 :: 1.953 HG2 :: 2.062 HG3 :: 2.284 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 122.370 Ave N Shift Values>> N :: 120.68(3.68) 1.I69 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.87 I 0.12 C Shift Assignments>> C :: 174.257 CA :: 59.740 CB :: 35.846 CG1 :: 24.700 CG2 :: 14.344 CD1 :: 10.981 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 :: 8.648 HA :: 4.012 HB :: 1.800 HG12 :: 1.679 HG13 :: 1.683 HG21 :: 0.887 HG22 :: 0.887 HG23 :: 0.887 HD11 :: 0.796 HD12 :: 0.796 HD13 :: 0.796 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 :: 125.988 Ave N Shift Values>> N :: 121.6(4.72) 1.K70 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.64 A 0.3 L 0.02 M 0.01 C Shift Assignments>> C :: 173.880 CA :: 53.378 CB :: 30.397 CG :: 22.217 CD :: 25.845 CE :: 39.321 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 :: 9.185 HA :: 4.434 HB2 :: 1.560 HB3 :: 1.796 HG2 :: 1.332 HG3 :: 1.332 HD2 :: 1.585 HD3 :: 1.585 HE2 :: 2.876 HE3 :: 2.876 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 :: 128.977 Ave N Shift Values>> N :: 121.16(4.11) NZ :: 71.86(52.41) 1.G71 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> L 0.31 K 0.18 R 0.15 D 0.1 F 0.07 C 0.07 Y 0.04 I 0.02 N 0.01 G 0.01 C Shift Assignments>> C :: 168.179 CA :: 42.326 Ave C Shift Values>> C :: 174.04(1.94) CA :: 45.33(1.42) H Shift Assignments>> H :: 7.810 HA2 :: 4.094 HA3 :: 4.159 Ave H Shift Values>> H :: 8.34(0.74) HA2 :: 3.95(0.4) HA3 :: 3.93(0.4) N Shift Assignments>> N :: 107.696 Ave N Shift Values>> N :: 109.91(4.29) 1.T72 Overall: Consistent Typing: Consistent SRO: Consistent C Shifts: Consistent H Shifts: Consistent N Shifts: Consistent PRTL>> A 0.53 T 0.24 C 0.22 C Shift Assignments>> C :: 170.979 CA :: 56.755 CB :: 69.226 CG2 :: 19.319 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 :: 8.048 HA :: 5.258 HB :: 3.950 HG21 :: 1.053 HG22 :: 1.053 HG23 :: 1.053 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 :: 109.122 Ave N Shift Values>> N :: 115.7(5.05) 1.E73 Overall: Suspicious Typing: Consistent SRO: Consistent C Shifts: Suspicious H Shifts: Consistent N Shifts: Consistent PRTL>> C 0.44 M 0.23 P 0.14 Q 0.07 K 0.06 R 0.01 C Shift Assignments>> C :: 170.353 CA :: 50.182(S) CB :: 30.559 CG :: 32.713 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 :: 8.912 HA :: 4.954 HB2 :: 1.749 HB3 :: 1.971 HG2 :: 2.162 HG3 :: 2.162 Ave H Shift Values>> H :: 8.34(0.61) HA :: 4.26(0.43) HB2 :: 2.04(0.22) HB3 :: 2.04(0.23) HG2 :: 2.31(0.21) HG3 :: 2.31(0.21) N Shift Assignments>> N :: 121.703 Ave N Shift Values>> N :: 120.68(3.68) 1.P74 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.91 G 0.07 C Shift Assignments>> C :: 174.027(D) CA :: 59.771(D) CB :: 29.633(D) CG :: 24.646(D) CD :: 48.113(D) 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 :: 4.782(D) HB2 :: 1.814 HB3 :: 2.356 HG2 :: 1.953 HG3 :: 2.042 HD2 :: 3.700 HD3 :: 3.789 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.I75 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.76 I 0.22 A 0.01 C Shift Assignments>> C :: 172.510(D) CA :: 57.456(D) CB :: 37.903(D) CG1 :: 24.387(D) CG2 :: 15.442(D) CD1 :: 11.582(D) 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 :: 7.682(D) HA :: 4.282(D) HB :: 1.558(D) HG12 :: 0.854(D) HG13 :: 1.170(D) HG21 :: 0.708 HG22 :: 0.708 HG23 :: 0.708 HD11 :: 0.630(D) HD12 :: 0.630(D) HD13 :: 0.630(D) 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 :: 119.651(D) Ave N Shift Values>> N :: 121.6(4.72) 1.V76 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.86 I 0.07 V 0.03 A 0.02 C Shift Assignments>> C :: 172.971(D) CA :: 58.821(D) CB :: 30.807(D) CG1 :: 17.814(D) CG2 :: 18.448 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 :: 8.122(D) HA :: 4.197(D) HB :: 1.788 Ave H Shift Values>> H :: 8.29(0.71) HA :: 4.16(0.57) HB :: 1.99(0.33) HG1 :: 0.84(0.27) HG2 :: 0.83(0.29) N Shift Assignments>> N :: 124.178(D) Ave N Shift Values>> N :: 121.02(4.96) 1.V77 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.84 V 0.07 I 0.06 A 0.01 C Shift Assignments>> C :: 172.493(D) CA :: 59.185(D) CB :: 30.084(D) CG1 :: 18.325(D) CG2 :: 18.893(D) 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 :: 8.448(D) HA :: 4.087(D) HB :: 1.970(D) HG11 :: 0.826(D) HG12 :: 0.826(D) HG13 :: 0.826(D) HG21 :: 0.826(D) HG22 :: 0.826(D) HG23 :: 0.826(D) 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 :: 125.770(D) Ave N Shift Values>> N :: 121.02(4.96) 1.D78 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.53 C 0.24 D 0.12 G 0.03 Y 0.02 F 0.02 L 0.01 C Shift Assignments>> C :: 172.048(D) CA :: 49.233(D) CB :: 38.858(D) 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 :: 8.493(D) HA :: 4.852(D) HB2 :: 2.471 HB3 :: 2.709 Ave H Shift Values>> H :: 8.33(0.57) HA :: 4.61(0.31) HB2 :: 2.74(0.29) HB3 :: 2.7(0.29) N Shift Assignments>> N :: 126.705(D) Ave N Shift Values>> N :: 120.73(4.2) 1.P79 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Consistent N Shifts: Indeterminable PRTL>> C 0.89 G 0.09 C Shift Assignments>> C :: 173.812(D) CA :: 60.627(D) CB :: 29.329 CG :: 24.243 CD :: 48.059 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 :: 4.237 HB2 :: 1.587 HB3 :: 2.064 HG2 :: 1.698 HG3 :: 1.854 HD2 :: 3.694 HD3 :: 3.786 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.F80 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> C 0.68 Y 0.22 F 0.06 C Shift Assignments>> C :: 172.283(D) CA :: 54.971(D) CB :: 36.490(D) CD1 :: 129.000 CE1 :: 129.000 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 :: 8.191(D) HA :: 4.463(D) HB2 :: 2.952(D) HB3 :: 3.026(D) HD1 :: 7.132 HD2 :: 7.132 HE1 :: 7.230 HE2 :: 7.230 Ave H Shift Values>> H :: 8.42(0.74) HA :: 4.62(0.58) HB2 :: 2.99(0.37) HB3 :: 2.97(0.38) HD1 :: 6.91(0.82) HD2 :: 6.89(0.86) HE1 :: 6.95(0.82) HE2 :: 6.94(0.86) HZ :: 6.92(0.8) N Shift Assignments>> N :: 119.263(D) Ave N Shift Values>> N :: 120.69(4.18) 1.D81 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> N 0.53 C 0.25 D 0.11 G 0.04 Y 0.02 F 0.01 L 0.01 C Shift Assignments>> C :: 171.057(D) CA :: 49.174(D) CB :: 38.725(D) 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 :: 7.823(D) HA :: 4.759(D) HB2 :: 2.393 HB3 :: 2.647 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 :: 123.530(D) Ave N Shift Values>> N :: 120.73(4.2) 1.P82 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Indeterminable PRTL>> C 0.84 G 0.14 C Shift Assignments>> C :: 173.494(D) CA :: 60.625(D) CB :: 29.237(D) CG :: 24.223(D) CD :: 47.778(D) 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 :: 4.296(D) HB2 :: 1.947(D) HB3 :: 2.070(D) HG2 :: 1.895 HG3 :: 1.895 HD2 :: 3.539 HD3 :: 3.650 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.R83 Overall: Clerical Typing: Consistent SRO: Consistent C Shifts: Duplicate H Shifts: Duplicate N Shifts: Duplicate PRTL>> K 0.4 C 0.29 L 0.26 R 0.02 C Shift Assignments>> C :: 173.493(D) CA :: 55.051(D) CB :: 28.716(D) CG :: 24.496 CD :: 40.796 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 :: 7.834(D) HA :: 4.003(D) HB2 :: 1.670 HB3 :: 1.771 HG2 :: 1.539 HD2 :: 3.116 HD3 :: 3.116 Ave H Shift Values>> H :: 8.24(0.6) HA :: 4.27(0.44) HB2 :: 1.79(0.28) HB3 :: 1.78(0.28) HG2 :: 1.58(0.27) HG3 :: 1.58(0.27) HD2 :: 3.13(0.23) HD3 :: 3.13(0.22) HE :: 7.32(0.52) HH11 :: 6.74(0.31) HH12 :: 6.75(0.32) HH21 :: 6.72(0.32) HH22 :: 6.72(0.33) N Shift Assignments>> N :: 126.671(D) Ave N Shift Values>> N :: 120.61(3.9) NE :: 89.8(12.83) NH1 :: 74.78(11.38) NH2 :: 75.84(11.44) 2.ZN1 Overall Status: Residue type not supported. ########################################################################### Overall Results: #Consistent: 65 #Clerical: 10 #Suspicious: 3 #Anomalous: 1 #Mistyped: 4 #Indeterminable: 0 Typing Results: #Consistent: 77 #Suspicious: 0 #Mistyped: 4 #Indeterminable: 2 Shift Relative Order (SRO) Results: #Consistent: 83 #Suspicious: 0 C Shift Results: #Consistent: 303 #Duplicate: 39 #Unknown: 0 #Suspicious: 4 #Anomalous: 2 H Shift Results: #Consistent: 510 #Duplicate: 33 #Unknown: 0 #Suspicious: 4 #Anomalous: 0 N Shift Results: #Consistent: 75 #Duplicate: 7 #Unknown: 0 #Suspicious: 0 #Anomalous: 0 Error Summary: 1.V37 C = 167.519(A), Expected = 175.69, Std = 2.0300, ChiSquare = 5.6946e-05 1.E40 Typing: Mistyped 1.E40 CA = 49.793(S), Expected = 57.42, Std = 2.1900, ChiSquare = 4.9648e-04 1.P41 Typing: Mistyped 1.P41 CG = 22.022(S), Expected = 27.14, Std = 1.1800, ChiSquare = 1.4425e-05 1.M46 CG = 26.065(S), Expected = 32.07, Std = 1.4500, ChiSquare = 3.4522e-05 1.G59 HA2 = 1.643(S), Expected = 3.95, Std = 0.4000, ChiSquare = 8.0456e-09 1.P63 Typing: Mistyped 1.P63 HA = 2.611(S), Expected = 4.41, Std = 0.3600, ChiSquare = 5.8162e-07 1.P63 HB2 = 0.470(S), Expected = 2.05, Std = 0.3900, ChiSquare = 5.0938e-05 1.P63 HB3 = 0.620(S), Expected = 2.05, Std = 0.3900, ChiSquare = 2.4573e-04 1.R66 Typing: Mistyped 1.R66 CB = 24.286(A), Expected = 30.66, Std = 1.7700, ChiSquare = 3.1684e-04 1.E73 CA = 50.182(S), Expected = 57.42, Std = 2.1900, ChiSquare = 9.4969e-04 1.P74 C = 174.027(D), Expected = 176.70, Std = 1.6900, ChiSquare = 1.1373e-01 1.P74 CA = 59.771(D), Expected = 63.30, Std = 1.6400, ChiSquare = 3.1411e-02 1.P74 CB = 29.633(D), Expected = 31.81, Std = 1.5400, ChiSquare = 1.5747e-01 1.P74 CG = 24.646(D), Expected = 27.14, Std = 1.1800, ChiSquare = 3.4553e-02 1.P74 CD = 48.113(D), Expected = 50.28, Std = 1.0400, ChiSquare = 3.7192e-02 1.P74 HA = 4.782(D), Expected = 4.41, Std = 0.3600, ChiSquare = 3.0145e-01 1.I75 C = 172.510(D), Expected = 175.82, Std = 1.9500, ChiSquare = 8.9614e-02 1.I75 CA = 57.456(D), Expected = 61.59, Std = 2.7800, ChiSquare = 1.3700e-01 1.I75 CB = 37.903(D), Expected = 38.58, Std = 2.0900, ChiSquare = 7.4600e-01 1.I75 CG1 = 24.387(D), Expected = 27.65, Std = 2.3200, ChiSquare = 1.5959e-01 1.I75 CG2 = 15.442(D), Expected = 17.36, Std = 1.6000, ChiSquare = 2.3063e-01 1.I75 CD1 = 11.582(D), Expected = 13.41, Std = 1.9100, ChiSquare = 3.3853e-01 1.I75 H = 7.682(D), Expected = 8.26, Std = 0.7100, ChiSquare = 4.1560e-01 1.I75 HA = 4.282(D), Expected = 4.20, Std = 0.5600, ChiSquare = 8.8358e-01 1.I75 HB = 1.558(D), Expected = 1.80, Std = 0.3100, ChiSquare = 4.3501e-01 1.I75 HG12 = 0.854(D), Expected = 1.30, Std = 0.4000, ChiSquare = 2.6485e-01 1.I75 HG13 = 1.170(D), Expected = 1.24, Std = 0.4000, ChiSquare = 8.6108e-01 1.I75 HD11 = 0.630(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.1550e-01 1.I75 HD12 = 0.630(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.1550e-01 1.I75 HD13 = 0.630(D), Expected = 0.70, Std = 0.3000, ChiSquare = 8.1550e-01 1.I75 N = 119.651(D), Expected = 121.60, Std = 4.7200, ChiSquare = 6.7966e-01 1.V76 C = 172.971(D), Expected = 175.69, Std = 2.0300, ChiSquare = 1.8044e-01 1.V76 CA = 58.821(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.2874e-01 1.V76 CB = 30.807(D), Expected = 32.66, Std = 1.9100, ChiSquare = 3.3197e-01 1.V76 CG1 = 17.814(D), Expected = 21.38, Std = 1.5300, ChiSquare = 1.9768e-02 1.V76 H = 8.122(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.1295e-01 1.V76 HA = 4.197(D), Expected = 4.16, Std = 0.5700, ChiSquare = 9.4824e-01 1.V76 N = 124.178(D), Expected = 121.02, Std = 4.9600, ChiSquare = 5.2432e-01 1.V77 C = 172.493(D), Expected = 175.69, Std = 2.0300, ChiSquare = 1.1528e-01 1.V77 CA = 59.185(D), Expected = 62.48, Std = 3.0400, ChiSquare = 2.7842e-01 1.V77 CB = 30.084(D), Expected = 32.66, Std = 1.9100, ChiSquare = 1.7744e-01 1.V77 CG1 = 18.325(D), Expected = 21.38, Std = 1.5300, ChiSquare = 4.5854e-02 1.V77 CG2 = 18.893(D), Expected = 21.31, Std = 1.7600, ChiSquare = 1.6966e-01 1.V77 H = 8.448(D), Expected = 8.29, Std = 0.7100, ChiSquare = 8.2390e-01 1.V77 HA = 4.087(D), Expected = 4.16, Std = 0.5700, ChiSquare = 8.9809e-01 1.V77 HB = 1.970(D), Expected = 1.99, Std = 0.3300, ChiSquare = 9.5167e-01 1.V77 HG11 = 0.826(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.5865e-01 1.V77 HG12 = 0.826(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.5865e-01 1.V77 HG13 = 0.826(D), Expected = 0.84, Std = 0.2700, ChiSquare = 9.5865e-01 1.V77 HG21 = 0.826(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.8900e-01 1.V77 HG22 = 0.826(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.8900e-01 1.V77 HG23 = 0.826(D), Expected = 0.83, Std = 0.2900, ChiSquare = 9.8900e-01 1.V77 N = 125.770(D), Expected = 121.02, Std = 4.9600, ChiSquare = 3.3823e-01 1.D78 C = 172.048(D), Expected = 176.41, Std = 1.7700, ChiSquare = 1.3724e-02 1.D78 CA = 49.233(D), Expected = 54.52, Std = 2.1000, ChiSquare = 1.1815e-02 1.D78 CB = 38.858(D), Expected = 40.70, Std = 1.6700, ChiSquare = 2.7003e-01 1.D78 H = 8.493(D), Expected = 8.33, Std = 0.5700, ChiSquare = 7.7490e-01 1.D78 HA = 4.852(D), Expected = 4.61, Std = 0.3100, ChiSquare = 4.3501e-01 1.D78 N = 126.705(D), Expected = 120.73, Std = 4.2000, ChiSquare = 1.5485e-01 1.P79 C = 173.812(D), Expected = 176.70, Std = 1.6900, ChiSquare = 8.7474e-02 1.P79 CA = 60.627(D), Expected = 63.30, Std = 1.6400, ChiSquare = 1.0313e-01 1.F80 C = 172.283(D), Expected = 175.49, Std = 2.1300, ChiSquare = 1.3216e-01 1.F80 CA = 54.971(D), Expected = 58.25, Std = 2.7300, ChiSquare = 2.2971e-01 1.F80 CB = 36.490(D), Expected = 39.95, Std = 2.0400, ChiSquare = 8.9871e-02 1.F80 H = 8.191(D), Expected = 8.42, Std = 0.7400, ChiSquare = 7.5697e-01 1.F80 HA = 4.463(D), Expected = 4.62, Std = 0.5800, ChiSquare = 7.8663e-01 1.F80 HB2 = 2.952(D), Expected = 2.99, Std = 0.3700, ChiSquare = 9.1820e-01 1.F80 HB3 = 3.026(D), Expected = 2.97, Std = 0.3800, ChiSquare = 8.8284e-01 1.F80 N = 119.263(D), Expected = 120.69, Std = 4.1800, ChiSquare = 7.3281e-01 1.D81 C = 171.057(D), Expected = 176.41, Std = 1.7700, ChiSquare = 2.4921e-03 1.D81 CA = 49.174(D), Expected = 54.52, Std = 2.1000, ChiSquare = 1.0905e-02 1.D81 CB = 38.725(D), Expected = 40.70, Std = 1.6700, ChiSquare = 2.3695e-01 1.D81 H = 7.823(D), Expected = 8.33, Std = 0.5700, ChiSquare = 3.7375e-01 1.D81 HA = 4.759(D), Expected = 4.61, Std = 0.3100, ChiSquare = 6.3077e-01 1.D81 N = 123.530(D), Expected = 120.73, Std = 4.2000, ChiSquare = 5.0499e-01 1.P82 C = 173.494(D), Expected = 176.70, Std = 1.6900, ChiSquare = 5.7823e-02 1.P82 CA = 60.625(D), Expected = 63.30, Std = 1.6400, ChiSquare = 1.0287e-01 1.P82 CB = 29.237(D), Expected = 31.81, Std = 1.5400, ChiSquare = 9.4765e-02 1.P82 CG = 24.223(D), Expected = 27.14, Std = 1.1800, ChiSquare = 1.3435e-02 1.P82 CD = 47.778(D), Expected = 50.28, Std = 1.0400, ChiSquare = 1.6138e-02 1.P82 HA = 4.296(D), Expected = 4.41, Std = 0.3600, ChiSquare = 7.5150e-01 1.P82 HB2 = 1.947(D), Expected = 2.05, Std = 0.3900, ChiSquare = 7.9170e-01 1.P82 HB3 = 2.070(D), Expected = 2.05, Std = 0.3900, ChiSquare = 9.5910e-01 1.R83 C = 173.493(D), Expected = 176.49, Std = 2.1600, ChiSquare = 1.6529e-01 1.R83 CA = 55.051(D), Expected = 56.95, Std = 2.4100, ChiSquare = 4.3072e-01 1.R83 CB = 28.716(D), Expected = 30.66, Std = 1.7700, ChiSquare = 2.7207e-01 1.R83 H = 7.834(D), Expected = 8.24, Std = 0.6000, ChiSquare = 4.9862e-01 1.R83 HA = 4.003(D), Expected = 4.27, Std = 0.4400, ChiSquare = 5.4397e-01 1.R83 N = 126.671(D), Expected = 120.61, Std = 3.9000, ChiSquare = 1.2016e-01